Crystallography Open Database

Information card for entry 4318048

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Structure parameters

Formula	C97 H106 Cl4 N8 O5
Calculated formula	C97 H106 Cl4 N8 O5
SMILES	O1c2c(C(c3cccc(C4=c5[nH]c(=Cc6nc(=C(c7[nH]c(C=c8nc4c(c8CC)C)c(c7C)CC)c4c(OC)cccc4OC)c(c6CC)C)c(c5C)CC)c13)(C)C)cccc2C1=c2[nH]c(=Cc3nc(=C(c4[nH]c(c(c4C)CC)C=c4nc1c(c4CC)C)c1c(OC)cccc1OC)c(c3CC)C)c(c2C)CC.C(Cl)Cl.C(Cl)Cl
Title of publication	A Convergent Synthetic Approach Using Sterically Demanding Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial Bisporphyrins
Authors of publication	Christopher J. Chang; Yongqi Deng; Shie-Ming Peng; Gene-Hsiang Lee; Chen-Yu Yeh; Daniel G. Nocera
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3008 - 3016
a	28.8353 ± 0.0012 Å
b	17.1139 ± 0.0007 Å
c	17.5978 ± 0.0007 Å
α	90°
β	98.826 ± 0.001°
γ	90°
Cell volume	8581.4 ± 0.6 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 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	0.0974
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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