Crystallography Open Database

Information card for entry 4500460

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Structure parameters

Formula	C17.5 H22 Br4 N2 O5.5 S
Calculated formula	C17.5 H16 Br4 N2 O5.5 S
SMILES	Brc1c([O-])c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)c1.[NH2+]1CC[NH2+]CC1.OC.OC
Title of publication	Organic Complexes Built by Halogenated Molecules: Unexpectedin SituC‒N Bond Formation in Metal-Free Solvothermal Conditions
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	6
Pages of publication	2035
a	15.8417 ± 0.0006 Å
b	15.8417 ± 0.0006 Å
c	19.1079 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4795.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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.	4500460.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500460.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500460.cif
34499	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500460 via cif-deposit CGI script.	4500460.cif