Crystallography Open Database

Information card for entry 4135616

Preview

Coordinates	4135616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H86 O24
Calculated formula	C88 H85 O26
SMILES	O(c1c2Cc3cc(OC)c(Cc4c(OC)cc(Cc5cc(OC)c(cc5OC)Cc5c(OC)cc(Cc(c1)c(OC)c2)c(OC)c5)c(OC)c4)cc3OC)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.C(=O)(C)O.C(=O)(C)OCC.C(=O)(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	12.182 Å
b	17.093 Å
c	21.861 Å
α	68.21°
β	89.91°
γ	73.2°
Cell volume	4017.69 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	0.0997
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4135616.cif
261481	2021-02-04	cif/ Adding structures of 4135616 via cif-deposit CGI script.	4135616.cif