Crystallography Open Database

Information card for entry 7118051

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Structure parameters

Formula	C76 H92 N2 O12
Calculated formula	C76 H92 N2 O12
SMILES	C1c2cc(c(cc2OCC)Cc2c(OCC)cc(c(OCC)c2)Cc2c(OCC)cc(Cc3cc(c(cc3OCC)Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc1c(OCC)c3)OCC)c(OCC)c2)OCC.c1c(ccc(c1)C[N]#[C])C[N]#[C]
Title of publication	Host-guest complexation of pillar[6]arenes towards neutral nitrile guests.
Authors of publication	Yuan, Mao-Sen; Chen, Huanqing; Du, Xianchao; Li, Jian; Wang, Jinyi; Jia, Xueshun; Li, Chunju
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	91
Pages of publication	16361 - 16364
a	11.966 ± 0.003 Å
b	12.944 ± 0.004 Å
c	21.641 ± 0.006 Å
α	90°
β	90.39 ± 0.005°
γ	90°
Cell volume	3351.9 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118051.cif
170153	2015-11-07	cif/ Adding structures of 7118051 via cif-deposit CGI script.	7118051.cif