Crystallography Open Database

Information card for entry 7039990

Preview

Coordinates	7039990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H52 Co N3
Calculated formula	C41 H52 Co N3
SMILES	[Co]1234([c]5([c]1([c]4([c]3([c]25C)C)C)C)C)([N]#N)C#[N]c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C
Title of publication	Dinitrogen binding, P4-activation and aza-Büchner ring expansions mediated by an isocyano analogue of the CpCo(CO) fragment.
Authors of publication	Mokhtarzadeh, Charles C.; Rheingold, Arnold L.; Figueroa, Joshua S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14561 - 14569
a	18.1976 ± 0.0008 Å
b	10.5931 ± 0.0005 Å
c	18.9124 ± 0.0008 Å
α	90°
β	92.564 ± 0.0019°
γ	90°
Cell volume	3642.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0671
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
187138 (current)	2016-10-08	cif/ Updating files of 7039988, 7039989, 7039990, 7039991, 7039992, 7039993, 7039994, 7039995, 7039996, 7039997 Original log message: Adding full bibliography for 7039988--7039997.cif.	7039990.cif
184596	2016-07-22	cif/ Adding structures of 7039988, 7039989, 7039990, 7039991, 7039992, 7039993, 7039994, 7039995, 7039996, 7039997 via cif-deposit CGI script.	7039990.cif