Crystallography Open Database

Information card for entry 4331192

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Structure parameters

Formula	C28 H31 Cl2 Cu N5 O9
Calculated formula	C28 H31 Cl2 Cu N5 O9
Title of publication	Coordination Chemistry and Reactivity of a Cupric Hydroperoxide Species Featuring a Proximal H-Bonding Substituent
Authors of publication	Sunghee Kim; Claudio Saracini; Maxime A. Siegler; Natalia Drichko; Kenneth D. Karlin
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12603 - 12605
a	37.8351 ± 0.0006 Å
b	10.91546 ± 0.00016 Å
c	30.7221 ± 0.0005 Å
α	90°
β	98.8288 ± 0.0015°
γ	90°
Cell volume	12537.5 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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