Crystallography Open Database

Information card for entry 1501706

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Structure parameters

Formula	C52 H44 Cl6 N4 O4
Calculated formula	C52 H44 Cl6 N4 O4
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.O(c1ccc(cc1OC)c1nc2n(C3(N=C(C(=N3)c3ccccc3)c3ccccc3)c3cc4ccc3CCc3c2cc(cc3)CC4)c1c1cc(OC)c(OC)cc1)C
Title of publication	Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers.
Authors of publication	Mutoh, Katsuya; Abe, Jiro
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	18
Pages of publication	4650 - 4656
a	12.8243 ± 0.0018 Å
b	13.389 ± 0.0019 Å
c	15.859 ± 0.002 Å
α	79.107 ± 0.002°
β	75.49 ± 0.002°
γ	63.12 ± 0.001°
Cell volume	2342.3 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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