Crystallography Open Database

Information card for entry 1540381

Preview

Coordinates	1540381.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	py3trenCoNiCl
Formula	C21 H24 Cl Co N7 Ni
Calculated formula	C21 H24 Cl Co1.011 N7 Ni1.011
SMILES	[Ni]123([Co]456N(c7[n]1cccc7)CC[N]5(CCN4c1[n]2cccc1)CCN6c1[n]3cccc1)Cl
Title of publication	Configuring Bonds between First-Row Transition Metals.
Authors of publication	Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.
Journal of publication	Accounts of chemical research
Year of publication	2015
Journal volume	48
Journal issue	11
Pages of publication	2885 - 2894
a	14.4536 ± 0.0005 Å
b	9.9877 ± 0.0003 Å
c	14.7366 ± 0.0006 Å
α	90°
β	101.065 ± 0.001°
γ	90°
Cell volume	2087.8 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.2438
Residual factor for significantly intense reflections	0.2094
Weighted residual factors for significantly intense reflections	0.4785
Weighted residual factors for all reflections included in the refinement	0.4978
Goodness-of-fit parameter for all reflections included in the refinement	1.642
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170775 (current)	2015-12-06	cif/ Updating files of 1540381, 1540382, 1540383, 1540384, 1540385, 1540386 Original log message: Adding full bibliography for 1540381--1540386.cif.	1540381.cif
169675	2015-10-23	cif/ Adding structures of 1540381 via cif-deposit CGI script.	1540381.cif