Crystallography Open Database

Information card for entry 4500919

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Structure parameters

Formula	C32 H38 Br8 N2 O8
Calculated formula	C32 H38 Br8 N2 O8
SMILES	c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)O.[NH2+]1CC[NH2+]CC1.OC.O.c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)O.OC.O
Title of publication	Supramolecular Organic Frameworks of Brominated Bisphenol Derivatives with Organoamines
Authors of publication	Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3551
a	12.557 ± 0.004 Å
b	19.349 ± 0.005 Å
c	8.173 ± 0.003 Å
α	90°
β	97.837 ± 0.004°
γ	90°
Cell volume	1967.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500919.cif
179540	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/09.	4500919.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500919.cif
34688	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500919 via cif-deposit CGI script.	4500919.cif