Crystallography Open Database

Information card for entry 7231472

Preview

Coordinates	7231472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 B Cl N O2
Calculated formula	C5 H7 B Cl N O2
Title of publication	Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.
Authors of publication	Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	37
Pages of publication	24192 - 24200
a	6.2062 ± 0.00005 Å
b	5.25334 ± 0.00004 Å
c	11.18373 ± 0.00009 Å
α	90°
β	105.503 ± 0.0008°
γ	90°
Cell volume	351.359 ± 0.005 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0063
Residual factor for significantly intense reflections	0.0063
Weighted residual factors for significantly intense reflections	0.0139
Weighted residual factors for all reflections included in the refinement	0.0139
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230903 (current)	2019-11-17	cif/ Updating files of 7231471, 7231472, 7231473, 7231474, 7231475, 7231476 Original log message: Adding full bibliography for 7231471--7231476.cif.	7231472.cif
210256	2018-08-31	cif/ Adding structures of 7231471, 7231472, 7231473, 7231474, 7231475, 7231476 via cif-deposit CGI script.	7231472.cif