Crystallography Open Database

Information card for entry 4341592

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Structure parameters

Formula	C11 H17 N O
Calculated formula	C11 H17 N O
SMILES	c1(cc(c([nH]1)C(C)C)C(C)C)C=O
Title of publication	Molybdenum Complex with Bulky Chelates as a Functional Model for Molybdenum Oxidases.
Authors of publication	Leppin, Jana; Förster, Christoph; Heinze, Katja
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141113093953007
a	7.339 ± 0.003 Å
b	13.48 ± 0.005 Å
c	22.404 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	2216.4 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	0.755
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341592.cif
179518	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15.	4341592.cif
127364	2014-11-16	cif/ Adding structures of 4341592 via cif-deposit CGI script.	4341592.cif