Crystallography Open Database

Information card for entry 4111780

Preview

Coordinates	4111780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H148 Na2 O20 V2
Calculated formula	C92 H148 Na2 O20 V2
SMILES	[V]12345Oc6c(cc(cc6[O]1[Na]16([O]3([Na]3([O]5c5c(O4)c(cc(c5)C(C)(C)C)C(C)(C)C)([OH]C)([OH]C)[O]4[V]57(Oc8c(cc(cc48)C(C)(C)C)C(C)(C)C)(Oc4c(cc(cc4[O]135)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[O]67)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([OH]C)[OH]C)C(C)(C)C)C(C)(C)C.OC.OC.OC.OC
Title of publication	Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases: Evidence for a Common Catalyst
Authors of publication	Cindy-Xing Yin; Richard G. Finke
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	9003 - 9013
a	11.7291 ± 0.0011 Å
b	15.5341 ± 0.0014 Å
c	15.7892 ± 0.0014 Å
α	106.088 ± 0.002°
β	109.458 ± 0.002°
γ	104.263 ± 0.002°
Cell volume	2417.3 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1047
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178888 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/17.	4111780.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111780.cif
63385	2012-07-27	cif/ Adding structures of 4111780 via cif-deposit CGI script.	4111780.cif