Crystallography Open Database

Information card for entry 4038458

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Coordinates	4038458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H86 Cl4 N4 O12
Calculated formula	C90 H86 Cl4 N4 O12
Title of publication	Investigations of low-symmetrical tetraaryltetrabenzoporphyrins produced by mixed condensation reactions.
Authors of publication	Ruppel, Michael; Gazetas, Lampros-Pascal; Lungerich, Dominik; Hampel, Frank; Jux, Norbert
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	17.9928 ± 0.0001 Å
b	15.5983 ± 0.0001 Å
c	29.9124 ± 0.0003 Å
α	90°
β	94.428 ± 0.001°
γ	90°
Cell volume	8370.07 ± 0.11 Å³
Cell temperature	153 ± 0.1 K
Ambient diffraction temperature	153 ± 0.1 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	0.0886
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2381
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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