Crystallography Open Database

Information card for entry 4113413

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Coordinates	4113413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N5 O3 S Zn
Calculated formula	C26 H26 N5 O3 S Zn
Title of publication	Control of Thiolate Nucleophilicity and Specificity in Zinc Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
Authors of publication	Jennifer N. Smith; Zahida Shirin; Carl J. Carrano
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	868 - 869
a	17.9119 ± 0.0002 Å
b	9.8395 ± 0.0001 Å
c	17.074 ± 0.0002 Å
α	90°
β	111.652 ± 0.001°
γ	90°
Cell volume	2796.87 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for all reflections	0.124
Weighted residual factors for significantly intense reflections	0.1136
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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