Crystallography Open Database

Information card for entry 4105190

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Coordinates	4105190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66.5 H14 Cl F30 O4.5 S2
Calculated formula	C66.5 H13 Cl F30 O4.5 S1.999
Title of publication	Aromatic Expanded Isophlorins: Stable 30π Annulene Analogues with Diverse Structural Features
Authors of publication	J. Sreedhar Reddy; Venkataramanarao G. Anand
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15433 - 15439
a	11.2195 ± 0.0008 Å
b	33.928 ± 0.002 Å
c	16.4312 ± 0.0011 Å
α	90°
β	107.115 ± 0.005°
γ	90°
Cell volume	5977.6 ± 0.7 Å³
Cell temperature	248 ± 2 K
Ambient diffraction temperature	248 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1374
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for significantly intense reflections	0.2476
Weighted residual factors for all reflections included in the refinement	0.2821
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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