Crystallography Open Database

Information card for entry 7002397

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Coordinates	7002397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Br Cu N4 O S2
Calculated formula	C26 H26 Br Cu N4 O S2
SMILES	[Cu](Br)([S]=C(Nc1ccccc1)Nc1ccccc1)[S]=C(Nc1ccccc1)Nc1ccccc1.O
Title of publication	Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea)
Authors of publication	Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	39
Pages of publication	8308 - 8316
a	9.4378 ± 0.0005 Å
b	12.1456 ± 0.0006 Å
c	12.6684 ± 0.0004 Å
α	90.047 ± 0.003°
β	73.966 ± 0.003°
γ	69.386 ± 0.004°
Cell volume	1298.51 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7002397.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002397.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002397.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002397.cif