Crystallography Open Database

Information card for entry 7158219

Preview

Coordinates	7158219.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aPh-BFPh
Formula	C31 H26 B Cl2 F N2 O2
Calculated formula	C31 H26 B Cl2 F N2 O2
SMILES	c1(ccccc1)c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B](c3ccccc3)(O2)F)[nH]1.C(CCl)Cl
Title of publication	Self-assemblies of anionic-unit-introduced anion-responsive π-electronic molecules
Authors of publication	Maeda, Hiromitsu; Haketa, Yohei; Murata, Tomoki; Ohta, Eriko; Murata, Tai; Yasuda, Nobuhiro
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2021
Journal volume	19
Journal issue	34
Pages of publication	7369 - 7373
a	5.2329 ± 0.0002 Å
b	24.0253 ± 0.0011 Å
c	21.2592 ± 0.001 Å
α	90°
β	95.778 ± 0.003°
γ	90°
Cell volume	2659.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268951 (current)	2021-09-06	cif/ Updating files of 7158218, 7158219, 7158220, 7158221, 7158222, 7158223, 7158224, 7158225, 7158226, 7158227, 7158228, 7158229 Original log message: Adding full bibliography for 7158218--7158229.cif.	7158219.cif
267985	2021-08-07	cif/ Adding structures of 7158218, 7158219, 7158220, 7158221, 7158222, 7158223, 7158224, 7158225, 7158226, 7158227, 7158228, 7158229 via cif-deposit CGI script.	7158219.cif