Crystallography Open Database

Information card for entry 4510934

Preview

Coordinates	4510934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H74 Br12 N12 O7
Calculated formula	C63 H74 Br12 N12 O7
SMILES	c1(O)c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(C1)CN(C2)C3.O.Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(C1)CN(C2)C3.N12CN3CN(C1)CN(C2)C3
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 - 3557
a	13.575 ± 0.0019 Å
b	16.7167 ± 0.0019 Å
c	18.585 ± 0.003 Å
α	64.667 ± 0.004°
β	81.375 ± 0.006°
γ	72.956 ± 0.006°
Cell volume	3643 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	0.809
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4500923
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211064 (current)	2018-09-19	cif/4/ Updating bibliography in entries 4500923, 4510934. Marking entry 4510934 as a duplicate of entry 4500923.	4510934.cif
179656	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.	4510934.cif
114211	2014-05-22	cif/ Adding structures of 4510934 via cif-deposit CGI script.	4510934.cif