Crystallography Open Database

Information card for entry 4500920

Preview

Coordinates	4500920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 Br8 N2 O5
Calculated formula	C32 H30 Br8 N2 O5
SMILES	Brc1c(O)c(Br)cc(c1)Cc1cc(Br)c(O)c(Br)c1.[NH+]12CCN(CC1)CC2.O.Oc1c(Br)cc(cc1Br)Cc1cc(Br)c([O-])c(Br)c1
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	13.9298 ± 0.0005 Å
b	15.3719 ± 0.0005 Å
c	17.7673 ± 0.0008 Å
α	90°
β	105.553 ± 0.004°
γ	90°
Cell volume	3665.2 ± 0.3 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	0.109
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.574
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
179540 (current)	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.	4500920.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500920.cif
34689	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500920 via cif-deposit CGI script.	4500920.cif