Crystallography Open Database

Information card for entry 4135611

Preview

Coordinates	4135611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 Cl3 Cr N2 O
Calculated formula	C36 H56 Cl3 Cr N2 O
SMILES	Cl[Cr]1(Cl)(Cl)([N](c2c(C(C)C)cccc2C(C)C)=C(C(C)(C)C)C2(C=1N(C(C)(C)C2)c1c(cccc1C(C)C)C(C)C)C)[OH2]
Title of publication	Cyclic (Alkyl)(amino)carbene Ligand-Promoted Nitro Deoxygenative Hydroboration with Chromium Catalysis: Scope, Mechanism, and Applications.
Authors of publication	Zhao, Lixing; Hu, Chenyang; Cong, Xuefeng; Deng, Gongda; Liu, Liu Leo; Luo, Meiming; Zeng, Xiaoming
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1618 - 1629
a	29.89 ± 0.004 Å
b	18.583 ± 0.004 Å
c	18.248 ± 0.003 Å
α	90°
β	94.665 ± 0.004°
γ	90°
Cell volume	10102 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
261476 (current)	2021-02-04	cif/ Adding structures of 4135611 via cif-deposit CGI script.	4135611.cif