Crystallography Open Database

Information card for entry 7240350

Preview

Coordinates	7240350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Bi
Calculated formula	C36 H27 Bi
SMILES	c1(ccccc1c1ccccc1)[Bi](c1ccccc1c1ccccc1)c1ccccc1c1ccccc1
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	10.0767 ± 0.0001 Å
b	20.4313 ± 0.0001 Å
c	13.8429 ± 0.0001 Å
α	90°
β	109.817 ± 0.001°
γ	90°
Cell volume	2681.2 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7240350.cif
250973	2020-04-21	cif/ Adding structures of 7240350, 7240351, 7240352, 7240353, 7240354, 7240355, 7240356, 7240357, 7240358 via cif-deposit CGI script.	7240350.cif