Crystallography Open Database

Information card for entry 4117968

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Structure parameters

Formula	C78 H108 O12
Calculated formula	C78 H108 O12
Title of publication	Pillar[6]arene-Based Photoresponsive Host-Guest Complexation
Authors of publication	Guocan Yu; Chengyou Han; Zibin Zhang; Jianzhuang Chen; Xuzhou Yan; Bo Zheng; Shiyong Liu; Feihe Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8711 - 8717
a	13.2244 ± 0.001 Å
b	13.7845 ± 0.001 Å
c	23.3051 ± 0.0012 Å
α	89.203 ± 0.005°
β	79.553 ± 0.005°
γ	76.373 ± 0.006°
Cell volume	4058.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1758
Residual factor for significantly intense reflections	0.14
Weighted residual factors for significantly intense reflections	0.3813
Weighted residual factors for all reflections included in the refinement	0.4244
Goodness-of-fit parameter for all reflections included in the refinement	1.45
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117968.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117968.cif
75111	2013-03-07	cif/ Adding structures of 4117968 via cif-deposit CGI script.	4117968.cif