Crystallography Open Database

Information card for entry 4103321

Preview

Coordinates	4103321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81.5 H69 B3 Cl4.5 N2 O9
Calculated formula	C82 H69 B3 Cl5 N2 O9
Title of publication	Substrate-Induced Covalent Assembly of a Chemzyme and Crystallographic Characterization of a Chemzyme-Substrate Complex
Authors of publication	Gang Hu; Anil K. Gupta; Rui H. Huang; Munmun Mukherjee; William D. Wulff
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14669 - 14675
a	18.536 ± 0.004 Å
b	29.114 ± 0.006 Å
c	13.34 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7199 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1446
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2384
Weighted residual factors for all reflections included in the refinement	0.2508
Goodness-of-fit parameter for all reflections included in the refinement	1.41
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103321.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103321.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103321.cif
26302	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103321 via cif-deposit CGI script.	4103321.cif