Crystallography Open Database

Information card for entry 7037105

Preview

Coordinates	7037105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H57 B2 Bi N2 O3
Calculated formula	C42 H57 B2 Bi N2 O3
Title of publication	The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations.
Authors of publication	Fanfrlík, Jindřich; Sedlak, Robert; Pecina, Adam; Rulíšek, Lubomír; Dostál, Libor; Moncóľ, Ján; Růžička, Aleš; Hobza, Pavel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	2
Pages of publication	462 - 465
a	21.483 ± 0.002 Å
b	21.483 ± 0.0018 Å
c	19.004 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8770.7 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	84
Hermann-Mauguin space group symbol	P 42/m
Hall space group symbol	-P 4c
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
175999 (current)	2016-02-05	cif/ Updating files of 7037105 Original log message: Adding full bibliography for 7037105.cif.	7037105.cif
170194	2015-11-07	cif/ Adding structures of 7037105 via cif-deposit CGI script.	7037105.cif