Crystallography Open Database

Information card for entry 1551330

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Structure parameters

Formula	C72 H84 N12
Calculated formula	C72 H84 N12
SMILES	N1=Cc2cc3cc(c2)C=N[C@H]2[C@H](N=Cc4cc5cc(c4)C=N[C@@H]4CCCC[C@H]4N=Cc4cc(cc(c4)C=N[C@H]4[C@H](N=C3)CCCC4)C=N[C@@H]3CCCC[C@H]3N=Cc3cc(cc(c3)C=N[C@H]3[C@H]1CCCC3)C=N[C@@H]1CCCC[C@H]1N=C5)CCCC2
Title of publication	Trapping virtual pores by crystal retro-engineering
Authors of publication	Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper
Journal of publication	Nature Chemistry
Year of publication	2015
Journal volume	7
Pages of publication	153 - 159
a	33.883 ± 0.008 Å
b	20.467 ± 0.005 Å
c	25.712 ± 0.006 Å
α	90°
β	95.249 ± 0.008°
γ	90°
Cell volume	17756 ± 7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1186
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2673
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551330.cif
215827	2019-06-11	cif/ Adding structures of 1551330 via cif-deposit CGI script.	1551330.cif