Crystallography Open Database

Information card for entry 4118268

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Structure parameters

Formula	C96 H64 Cl12 N6 O2
Calculated formula	C96 H64 Cl12 N6 O2
Title of publication	Solid-State Photopolymerization of a Shape-Persistent Macrocycle with Two 1,8-Diazaanthracene Units in a Single Crystal
Authors of publication	Ming Li; A. Dieter Schlüter; Junji Sakamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11721 - 11725
a	22.5095 ± 0.0008 Å
b	29.458 ± 0.002 Å
c	16.5367 ± 0.0008 Å
α	90°
β	131.595 ± 0.002°
γ	90°
Cell volume	8200.4 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2157
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.2309
Weighted residual factors for all reflections included in the refinement	0.2884
Goodness-of-fit parameter for all reflections included in the refinement	1.26
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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