Crystallography Open Database

Information card for entry 2006976

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Coordinates	2006976.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-N- acetato-N,N',N'',N''',O)copper(II) Bromide Monohydrate
Formula	C18 H39 Br Cu N4 O3
Calculated formula	C18 H39 Br Cu N4 O3
SMILES	[Cu]1234[N]5(CC[NH]1C(C[C@@H]([NH]2CC[NH]3C(C[C@H]5C)(C)C)C)(C)C)CC(=O)O4.O.[Br-].[Cu]1234[N]5(CC[NH]1C(C[C@H]([NH]2CC[NH]3C(C[C@@H]5C)(C)C)C)(C)C)CC(=O)O4.O.[Br-]
Title of publication	(<i>C</i>-<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>^1^-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>)copper(II) Bromide Monohydrate
Authors of publication	Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Chung, Chung-Sun; Chen, Yuan-Jang; Kwan, Keh-Shin
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	25 - 27
a	8.815 ± 0.001 Å
b	10.905 ± 0.001 Å
c	13.21 ± 0.002 Å
α	95.46 ± 0.01°
β	108.26 ± 0.01°
γ	107.74 ± 0.01°
Cell volume	1122.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.123
Weighted residual factors for significantly intense reflections	0.106
Goodness-of-fit parameter for all reflections	1.024
Goodness-of-fit parameter for significantly intense reflections	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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