Crystallography Open Database

Information card for entry 4075872

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Structure parameters

Formula	C11 H16 Cl O2 P
Calculated formula	C11 H16 Cl O2 P
SMILES	[Cl-].[P+](O)(C1=Cc2c(cccc2)C1)(C)C.O
Title of publication	Zirconium Complexes Involving 2-Phosphorus-Substituted Indenyl Fragments
Authors of publication	Kazul'kin, Denis N.; Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Churakov, Andrei V.; Beletskaya, Irina P.; Burns, Carol J.; Voskoboynikov, Alexander Z.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	3024
a	13.044 ± 0.002 Å
b	10.5451 ± 0.0016 Å
c	9.0834 ± 0.0014 Å
α	90°
β	102.569 ± 0.003°
γ	90°
Cell volume	1219.5 ± 0.3 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	5
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	0.0607
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4075872.cif
178647	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58.	4075872.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075872.cif
50714	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075872 via cif-deposit CGI script.	4075872.cif