Crystallography Open Database

Information card for entry 4510902

Preview

Coordinates	4510902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 Bi4 Br18 N10 O10
Calculated formula	C50 H40 Bi4 Br18 N10 O10
SMILES	c1cc(c2ccn(cc2)=O)ccn1=O.c1cc(ccn1=O)c1ccn(=O)cc1.[Bi]12(Br)(Br)(Br)[Br][Bi]([Br]1)([Br][Bi]1(Br)(Br)(Br)[Br][Bi]([Br]1)([Br]2)(Br)(Br)Br)(Br)(Br)Br.c1cc(ccn1=O)c1ccn(=O)cc1.c1cc(ccn1=O)c1ccn(=O)cc1.n1(=O)ccc(cc1)c1ccn(=O)cc1
Title of publication	ProtonatedN,N′-Dioxide-4,4′-bipyridine, an Interesting Synthon for the Building of Polar H-Bonded Networks?
Authors of publication	Leblanc, Nicolas; Allain, Magali; Mercier, Nicolas; Cariati, Elena
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5200
a	9.552 ± 0.001 Å
b	15.0481 ± 0.0005 Å
c	15.256 ± 0.001 Å
α	115.358 ± 0.006°
β	98.472 ± 0.007°
γ	92.445 ± 0.008°
Cell volume	1946.2 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510902.cif
114181	2014-05-22	cif/ Adding structures of 4510900, 4510901, 4510902, 4510903, 4510904 via cif-deposit CGI script.	4510902.cif