Crystallography Open Database

Information card for entry 7122132

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Coordinates	7122132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H34 Cu Fe2 N6
Calculated formula	C54 H34 Cu Fe2 N6
Title of publication	Metal coordination induced ring contraction of porphyrin derivatives.
Authors of publication	Patra, Bratati; Sobottka, Sebastian; Mondal, Sruti; Sarkar, Biprajit; Kar, Sanjib
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	71
Pages of publication	9945 - 9948
a	18.6124 ± 0.0008 Å
b	8.954 ± 0.0004 Å
c	15.5768 ± 0.0007 Å
α	90°
β	113.979 ± 0.002°
γ	90°
Cell volume	2371.91 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0844
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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