Crystallography Open Database

Information card for entry 7240354

Preview

Coordinates	7240354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Bi Br2
Calculated formula	C12 H9 Bi Br2
Title of publication	Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.
Authors of publication	Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	18
Pages of publication	10189 - 10211
a	7.5467 ± 0.0005 Å
b	9.2977 ± 0.0005 Å
c	18.6372 ± 0.0012 Å
α	90°
β	94.936 ± 0.006°
γ	90°
Cell volume	1302.87 ± 0.14 Å³
Cell temperature	293 ± 7 K
Ambient diffraction temperature	293 ± 7 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253998 (current)	2020-07-06	cif/ Updating files of 7240350, 7240351, 7240352, 7240353, 7240354, 7240355, 7240356, 7240357, 7240358 Original log message: Adding full bibliography for 7240350--7240358.cif.	7240354.cif
250973	2020-04-21	cif/ Adding structures of 7240350, 7240351, 7240352, 7240353, 7240354, 7240355, 7240356, 7240357, 7240358 via cif-deposit CGI script.	7240354.cif