Crystallography Open Database

Information card for entry 4341587

Preview

Coordinates	4341587.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 2
Formula	C54 H62 Cr2 N6
Calculated formula	C54 H62 Cr2 N6
SMILES	[CH]12=[N]3[CH]45=[CH]6[N]7=[CH]81[Cr]19234N(c2cccc(c3c(cccc3C)C)[n]2[Cr]56789N(c2cccc(c3c(cccc3C)C)[n]12)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	From Chromium-Chromium Quintuple Bonds to Molecular Squares and Porous Coordination Polymers.
Authors of publication	Noor, Awal; Tamne, Emmanuel Sobgwi; Oelkers, Benjamin; Bauer, Tobias; Demeshko, Serhiy; Meyer, Franc; Heinemann, Frank W.; Kempe, Rhett
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141110123258001
a	12.382 ± 0.0005 Å
b	19.048 ± 0.0008 Å
c	22.351 ± 0.0009 Å
α	90°
β	102.321 ± 0.003°
γ	90°
Cell volume	5150.1 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0791
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179518 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15.	4341587.cif
127361	2014-11-16	cif/ Adding structures of 4341587, 4341588, 4341589 via cif-deposit CGI script.	4341587.cif