Crystallography Open Database

Information card for entry 4075780

Preview

No preview available: file is not found.

Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H44 Cl2 Cr N5 O5
Calculated formula	C35 H44 Cl2 Cr N5 O5
SMILES	[Cr]123(Oc4c(cc(OC)cc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(O1)c(cc(OC)c2)C(C)(C)C)C(C)(C)C)([O]1CCCC1)N=N#N.C(Cl)Cl.[Cr]123(Oc4c(cc(OC)cc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(cc(OC)c2)C(C)(C)C)C(C)(C)C)([O]1CCCC1)N=N#N.C(Cl)Cl
Title of publication	Pressure Dependence of the Carbon Dioxide/Cyclohexene Oxide Coupling Reaction Catalyzed by Chromium Salen Complexes. Optimization of the Comonomer-Alternating Enchainment Pathway
Authors of publication	Darensbourg, Donald J.; Mackiewicz, Ryan M.; Billodeaux, Damon R.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	144
a	12.66 ± 0.003 Å
b	9.193 ± 0.002 Å
c	30.63 ± 0.008 Å
α	90°
β	97.081 ± 0.005°
γ	90°
Cell volume	3537.6 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.213
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2776
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.