Crystallography Open Database

Information card for entry 7224602

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Structure parameters

Formula	C52 H54 N10 O8
Calculated formula	C52 H54 N10 O8
SMILES	O=N(=O)c1c2Nc3ccc4n(c5c(c4c3)cc(Nc3c(N(=O)=O)cc(N(=O)=O)c(Nc4ccc6n(c7c(c6c4)cc(Nc(c(N(=O)=O)c1)c2)cc7)C[C@@H](CCCC)CC)c3)cc5)C[C@@H](CC)CCCC
Title of publication	Azacalix[2]arene[2]carbazoles: Synthesis, Structure and Properties
Authors of publication	Xu, Hui; Qian, Fang-Jun; Wu, Qiao Xia; Xue, Min; Yang, Yong; Chen, Yong-Xiang
Journal of publication	RSC Adv.
Year of publication	2016
a	32.871 ± 0.002 Å
b	32.871 ± 0.002 Å
c	24.1978 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	22643 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1982
Residual factor for significantly intense reflections	0.1359
Weighted residual factors for significantly intense reflections	0.4018
Weighted residual factors for all reflections included in the refinement	0.4422
Goodness-of-fit parameter for all reflections included in the refinement	1.345
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224602.cif
178168	2016-03-12	cif/ Adding structures of 7224602 via cif-deposit CGI script.	7224602.cif