Crystallography Open Database

Information card for entry 7045343

Preview

Coordinates	7045343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Bi Br8 N3
Calculated formula	C21 H30 Bi Br8 N3
SMILES	[Bi](Br)(Br)(Br)(Br)(Br)[Br][Br]Br.[nH+]1c(C)cccc1C.[nH+]1c(C)cccc1C.[nH+]1c(C)cccc1C
Title of publication	Bromine-rich complexes of bismuth: experimental and theoretical studies.
Authors of publication	Adonin, Sergey A.; Gorokh, Igor D.; Novikov, Alexander S.; Samsonenko, Denis G.; Plyusnin, Pavel E.; Sokolov, Maxim N.; Fedin, Vladimir P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	8
Pages of publication	2683 - 2689
a	10.2266 ± 0.0002 Å
b	17.8388 ± 0.0004 Å
c	17.6539 ± 0.0004 Å
α	90°
β	90.857 ± 0.002°
γ	90°
Cell volume	3220.25 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0425
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
229395 (current)	2019-11-17	cif/ Updating files of 7045343, 7045344, 7045345 Original log message: Adding full bibliography for 7045343--7045345.cif.	7045343.cif
205482	2018-01-23	cif/ Adding structures of 7045343, 7045344, 7045345 via cif-deposit CGI script.	7045343.cif