Crystallography Open Database

Information card for entry 4316517

Preview

Coordinates	4316517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H44 Cu N4
Calculated formula	C68 H44 Cu N4
SMILES	c12=C(c3c(c(c4C(=c5ccc6[n]5[Cu]5([n]2c(cc1)C(=c1c(c(c(=C6c2ccccc2)n51)c1ccccc1)c1ccccc1)c1ccccc1)n34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Porphyrin-Fullerene, C60, Cocrystallates: Influence of C60 on the Porphyrin Ring Conformation
Authors of publication	P. Bhyrappa; K. Karunanithi
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8389 - 8400
a	7.514 ± 0.0002 Å
b	13.2397 ± 0.0004 Å
c	24.4967 ± 0.0008 Å
α	90°
β	92.63 ± 0.002°
γ	90°
Cell volume	2434.44 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0596
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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