Crystallography Open Database

Information card for entry 4118013

Preview

Coordinates	4118013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 N3 Ni O12
Calculated formula	C30 H33 Cl2 N3 Ni O12
Title of publication	Side-Arm-Promoted Highly Enantioselective Ring-Opening Reactions and Kinetic Resolution of Donor-Acceptor Cyclopropanes with Amines
Authors of publication	You-Yun Zhou; Li-Jia Wang; Jun Li; Xiu-Li Sun; Yong Tang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9066 - 9069
a	9.4038 ± 0.0009 Å
b	15.5164 ± 0.0015 Å
c	11.0723 ± 0.001 Å
α	90°
β	102 ± 0.002°
γ	90°
Cell volume	1580.3 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	0.82
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118013.cif
75158	2013-03-08	cif/ Adding structures of 4118013 via cif-deposit CGI script.	4118013.cif