Crystallography Open Database

Information card for entry 4314156

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Coordinates	4314156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Cu N O4 S
Calculated formula	C12 H13 Cu N O4 S
Title of publication	Generation of an Equilibrating Collection of Crystalline Solids from a Dynamic Combinational Library
Authors of publication	Ke-liang Pang; Dong Guo; Chun-ying Duan; Hong Mo; Qing-jin Meng
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5453 - 5455
a	23.175 ± 0.007 Å
b	7.431 ± 0.004 Å
c	14.542 ± 0.016 Å
α	90°
β	93.673 ± 0.019°
γ	90°
Cell volume	2499 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0963
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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