Crystallography Open Database

Information card for entry 7039688

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Structure parameters

Formula	C40 H68 N2 O4 V
Calculated formula	C40 H68 N2 O4 V
SMILES	C[N]1(CC[N]23Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[V]13(Oc1c(C2)cc(cc1C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C)C
Title of publication	Isoprene polymerization mediated by vanadium-[ONNO] complexes.
Authors of publication	Phuphuak, Yupin; Bonnet, Fanny; Vendier, Laure; Lorber, Christian; Zinck, Philippe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	30
Pages of publication	12069 - 12077
a	14.3277 ± 0.0006 Å
b	16.065 ± 0.0008 Å
c	19.7602 ± 0.001 Å
α	80.983 ± 0.002°
β	89.501 ± 0.002°
γ	70.128 ± 0.002°
Cell volume	4219.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0935
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7039688.cif
185317	2016-08-07	cif/ Updating files of 7039687, 7039688 Original log message: Adding full bibliography for 7039687--7039688.cif.	7039688.cif
183999	2016-06-28	cif/ Adding structures of 7039687, 7039688 via cif-deposit CGI script.	7039688.cif