Crystallography Open Database

Information card for entry 4035390

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Structure parameters

Formula	C62 H59 Cl6 N15
Calculated formula	C62 H59 Cl6 N15
SMILES	ClC(Cl)Cl.c12nc3c4ccc(cc4)C=NCCNCCN=Cc4ccc(c5nc(c6ccc(C=NCCNCCN=Cc7ccc(c(n3)n1)cc7)cc6)nc(c1ccc(cc1)C=NCCNCCN=Cc1ccc2cc1)n5)cc4.ClC(Cl)Cl
Title of publication	Precursor Control over the Self-Assembly of Organic Cages via Imine Condensation.
Authors of publication	Jiao, Tianyu; Wu, Guangcheng; Chen, Liang; Wang, Cai-Yun; Li, Hao
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12404 - 12410
a	15.5704 ± 0.0008 Å
b	25.7255 ± 0.001 Å
c	16.0579 ± 0.0009 Å
α	90°
β	110.885 ± 0.006°
γ	90°
Cell volume	6009.5 ± 0.6 Å³
Cell temperature	169.8 K
Ambient diffraction temperature	169.8 K
Number of distinct elements	4
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	0.1061
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035390.cif
226847	2019-11-11	cif/ Adding structures of 4035390 via cif-deposit CGI script.	4035390.cif