Crystallography Open Database

Information card for entry 1554044

Preview

Coordinates	1554044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Co N8 O2
Calculated formula	C10 H14 Co N8 O2
SMILES	[Co]1([O]=CN(C)C)(N=C=NC#[N][Co]([O]=CN(C)C)(N=C=NC#N)(N=C=NC#N)([O]=CN(C)C)N=C=NC#[N]1)[O]=CN(C)C
Title of publication	On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer.
Authors of publication	Pal, Pampi; Konar, Saugata; Lama, Prem; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
Journal of publication	The journal of physical chemistry. B
Year of publication	2016
Journal volume	120
Journal issue	27
Pages of publication	6803 - 6811
a	6.4415 ± 0.0005 Å
b	7.3787 ± 0.0006 Å
c	8.5998 ± 0.0008 Å
α	105.661 ± 0.004°
β	107.985 ± 0.003°
γ	96.254 ± 0.003°
Cell volume	366 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
236486 (current)	2019-11-24	cif/ Adding structures of 1554044 via cif-deposit CGI script.	1554044.cif