Crystallography Open Database

Information card for entry 7229406

Preview

Coordinates	7229406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H28 N6 O3
Calculated formula	C46 H28 N6 O3
SMILES	O=C1n2c3=C(c4c5cc(OC)ccc5c(OC)cc4)c4[nH]c(C(c5ccc(cc5)C#N)=c5nc(c6n1c(C(=c2cc3)c1ccc(cc1)C#N)cc6)cc5)cc4
Title of publication	Synthesis of urea derivatives via reductive carbon dioxide fixation into contracted porphyrin analogues
Authors of publication	Patra, Sajal Kumar; Sahu, Kasturi; Patra, Bratati; Sahoo, Dipak Kumar; Mondal, Sruti; Mukherjee, Payel; Biswal, Himansu S.; Kar, Sanjib
Journal of publication	Green Chem.
Year of publication	2017
a	7.2077 ± 0.0011 Å
b	17.214 ± 0.003 Å
c	18.628 ± 0.003 Å
α	116.909 ± 0.008°
β	91.456 ± 0.009°
γ	101.06 ± 0.009°
Cell volume	2006 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.165
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
202371 (current)	2017-10-27	cif/ Adding structures of 7229406, 7229407, 7229408 via cif-deposit CGI script.	7229406.cif