Crystallography Open Database

Information card for entry 1555608

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Structure parameters

Formula	C74 H55 Cl2 N15 O3
Calculated formula	C74 H55 Cl2 N15 O3
SMILES	O1c2ccc(c3nc4nc(n3)c3ccc(OCc5nnn(c5)Cc5ccc(c6nc(nc(n6)c6ccc(cc6)Cn6nnc(C1)c6)c1ccc(cc1)Cn1nnc(COc6ccc4cc6)c1)cc5)cc3)cc2.c1cccc2cc3c(ccc4ccccc34)cc12.ClCCCl
Title of publication	Cofacial Organic Click Cage to Intercalate Polycyclic Aromatic Hydrocarbons.
Authors of publication	Samanta, Jayanta; Natarajan, Ramalingam
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3394 - 3397
a	21.861 ± 0.003 Å
b	15.4737 ± 0.0018 Å
c	18.6 ± 0.002 Å
α	90°
β	98.075 ± 0.007°
γ	90°
Cell volume	6229.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.1604
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1847
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1555608.cif
238940	2019-11-24	cif/ Adding structures of 1555608 via cif-deposit CGI script.	1555608.cif