Crystallography Open Database

Information card for entry 1554027

Preview

Coordinates	1554027.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triphenyl bismuth
Formula	C18 H15 Bi
Calculated formula	C18 H15 Bi
SMILES	[Bi](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.
Authors of publication	Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon
Journal of publication	The journal of physical chemistry. A
Year of publication	2016
Journal volume	120
Journal issue	33
Pages of publication	6650 - 6669
a	26.5617 ± 0.0007 Å
b	5.7076 ± 0.0001 Å
c	20.2096 ± 0.0006 Å
α	90°
β	109.72 ± 0.003°
γ	90°
Cell volume	2884.16 ± 0.14 Å³
Cell temperature	104 ± 8 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236455 (current)	2019-11-24	cif/ Adding structures of 1554027 via cif-deposit CGI script.	1554027.cif