Crystallography Open Database

Information card for entry 4500922

Preview

Structure parameters

Formula	C21 H24 Br4 N4 O2
Calculated formula	C21 H24 Br4 N4 O2
SMILES	Brc1c(O)c(Br)cc(c1)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(CN(C3)C2)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	7.3315 ± 0.0004 Å
b	11.6404 ± 0.0008 Å
c	14.9647 ± 0.0011 Å
α	103.659 ± 0.006°
β	102.636 ± 0.005°
γ	90.701 ± 0.005°
Cell volume	1208.18 ± 0.14 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	0.1041
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500922.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.	4500922.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500922.cif
34691	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500922 via cif-deposit CGI script.	4500922.cif