Crystallography Open Database

Information card for entry 4037196

Preview

Coordinates	4037196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H98 B2 Cl F8 N5 O4
Calculated formula	C86 H98 B2 Cl F8 N5 O4
SMILES	c1cc(ccc1C#Cc1c(c(c(C2=CC(c3c(c(c(C#Cc4ccc(cc4)F)[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)F.c1cc(ccc1C#Cc1c(c(c(C2=CC(c3c(c(c(C#Cc4ccc(cc4)F)[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)F.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
Title of publication	Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes.
Authors of publication	Yamakado, Ryohei; Sato, Ryuma; Shigeta, Yasuteru; Maeda, Hiromitsu
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	18
Pages of publication	8530 - 8536
a	16.0367 ± 0.0018 Å
b	18.5146 ± 0.0019 Å
c	27.063 ± 0.003 Å
α	90°
β	92.969 ± 0.004°
γ	90°
Cell volume	8024.6 ± 1.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
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	0.0398
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275195 (current)	2022-05-07	cif/4/03/71/ Replaced the '' sequences with backslash symbols ('\') in multiple data values in entries 4037195-4037196.	4037196.cif
235785	2019-11-24	cif/ Adding structures of 4037195, 4037196 via cif-deposit CGI script.	4037196.cif