Crystallography Open Database

Information card for entry 4135617

Preview

Coordinates	4135617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H0.5 O29
Calculated formula	C90 H87 O30
SMILES	O(c1c2Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(c(OC)c3)Cc3c(OC)cc(Cc(c(OC)c2)c1)c(OC)c3)C.O=C1C2=CC(=O)C(=C1)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)CC1=CC(=O)C(=CC1=O)C2.OC(=O)C.OC(=O)C.C(=O)(O)C.OC(=O)C.OC(=O)C
Title of publication	Guest-Binding-Induced Interhetero Hosts Charge Transfer Crystallization: Selective Coloration of Commonly Used Organic Solvents.
Authors of publication	Mi, Yan; Ma, Jingyu; Liang, Wenting; Xiao, Chao; Wu, Wanhua; Zhou, Dayang; Yao, Jiabin; Sun, Wenjia; Sun, Junliang; Gao, Guowei; Chen, Xiaochuan; Chruma, Jason J.; Yang, Cheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1553 - 1561
a	12.0109 ± 0.0003 Å
b	16.9861 ± 0.0004 Å
c	21.9656 ± 0.0004 Å
α	83.59 ± 0.002°
β	75.478 ± 0.002°
γ	70.196 ± 0.002°
Cell volume	4079.88 ± 0.17 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	0.1271
Residual factor for significantly intense reflections	0.116
Weighted residual factors for significantly intense reflections	0.3463
Weighted residual factors for all reflections included in the refinement	0.3547
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
261482 (current)	2021-02-04	cif/ Adding structures of 4135617 via cif-deposit CGI script.	4135617.cif