Crystallography Open Database

Information card for entry 7208978

7208977 << 7208978 >> 7208979

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Structure parameters

Formula	C67 H87 N5 O5
Calculated formula	C67 H87 N5 O5
SMILES	O(c1c2Nc3cc(cc(Nc4cc(cc(Nc5cc(cc(Nc6cc(cc(Nc1cc(c2)C(C)(C)C)c6OC)C(C)(C)C)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)C(C)(C)C)C.c1ccccc1.c1ccccc1
Title of publication	Solid–gas sorption behavior of a new polymorph of azacalix[5]arene pentamethyl ether as controlled by crystal architecture
Authors of publication	Tsue, Hirohito; Ono, Kohei; Tokita, Satoshi; Takahashi, Hiroki; Tamura, Rui
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	1536
a	13.2467 ± 0.0003 Å
b	28.8514 ± 0.0008 Å
c	32.3635 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	12368.9 ± 0.5 Å³
Cell temperature	133.1 K
Ambient diffraction temperature	133.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7208978.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7208978.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208978.cif
73552	2013-02-20	cif/ Adding structures of 7208978 via cif-deposit CGI script.	7208978.cif