Crystallography Open Database

Information card for entry 4028617

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Coordinates	4028617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H136 O8 S4
Calculated formula	C113.35 H107 O8 S4
Title of publication	Expanded Porphyrin-like Structures Based on Twinned Triphenylenes
Authors of publication	Hemant Gopee; Xiangfei Kong; Zhiqun He; Isabelle Chambrier; David L. Hughes; Graham J. Tizzard; Simon J. Coles; Andrew N. Cammidge
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9505 - 9511
a	19.0813 ± 0.001 Å
b	20.9562 ± 0.0011 Å
c	27.535 ± 0.0013 Å
α	69.762 ± 0.004°
β	81.598 ± 0.004°
γ	74.116 ± 0.005°
Cell volume	9920.1 ± 0.9 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 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	0.2002
Residual factor for significantly intense reflections	0.1344
Weighted residual factors for significantly intense reflections	0.349
Weighted residual factors for all reflections included in the refinement	0.3962
Goodness-of-fit parameter for all reflections included in the refinement	1.295
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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