Crystallography Open Database

Information card for entry 1565923

Preview

Coordinates	1565923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H53 B Cl2 O2 Si2
Calculated formula	C63 H53 B Cl2 O2 Si2
SMILES	B12c3c4ccc5cccc(c6c1c(ccc6)c1ccc(c6cc7c(c2c16)c4ccc7O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c35.C(Cl)Cl
Title of publication	Fully fused boron-doped polycyclic aromatic hydrocarbons: their synthesis, structure–property relationships, and self-assembly behavior in aqueous media
Authors of publication	Narita, Hiroki; Choi, Heekyoung; Ito, Masato; Ando, Naoki; Ogi, Soichiro; Yamaguchi, Shigehiro
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	5
Pages of publication	1484 - 1491
a	9.1151 ± 0.0002 Å
b	12.6682 ± 0.0002 Å
c	21.4094 ± 0.0004 Å
α	89.252 ± 0.002°
β	84.01 ± 0.002°
γ	84.665 ± 0.002°
Cell volume	2448.02 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
272570 (current)	2022-02-04	cif/ Updating files of 1565922, 1565923, 1565924, 1565925 Original log message: Adding full bibliography for 1565922--1565925.cif.	1565923.cif
271909	2022-01-07	cif/ Adding structures of 1565922, 1565923, 1565924, 1565925 via cif-deposit CGI script.	1565923.cif