Crystallography Open Database

Information card for entry 4123652

Preview

Coordinates	4123652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H58 N4 Ni
Calculated formula	C53 H58 N4 Ni
SMILES	[Ni]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([C](c2ccccc2)(c2ccccc2)=[NH]1)[NH]=C(c1ccccc1)c1ccccc1
Title of publication	Nickel-catalyzed hydroimination of alkynes.
Authors of publication	Manan, Rajith S.; Kilaru, Praveen; Zhao, Pinjing
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6136 - 6139
a	12.539 ± 0.003 Å
b	18.204 ± 0.004 Å
c	19.354 ± 0.004 Å
α	90°
β	92.174 ± 0.005°
γ	90°
Cell volume	4414.6 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
138243 (current)	2015-06-05	cif/ Updating files of 4123566, 4123651, 4123652, 4123653 Original log message: Adding full bibliography for 4123566--4123653.cif.	4123652.cif
136779	2015-05-18	cif/ Adding structures of 4123652 via cif-deposit CGI script.	4123652.cif