Crystallography Open Database

Information card for entry 7127658

Preview

Coordinates	7127658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.5 H42 B2 N2 O4
Calculated formula	C60.5 H42 B2 N2 O4
Title of publication	Complexation of 2,7-diazapyrene with boron for structural and electronic tuning.
Authors of publication	Nakazato, Takumi; Shinokubo, Hiroshi; Miyake, Yoshihiro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	3
Pages of publication	327 - 330
a	17.3635 ± 0.0005 Å
b	15.4653 ± 0.0005 Å
c	16.2291 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4358 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261575 (current)	2021-02-05	cif/ Updating files of 7127657, 7127658 Original log message: Adding full bibliography for 7127657--7127658.cif.	7127658.cif
259979	2020-12-19	cif/ Adding structures of 7127657, 7127658 via cif-deposit CGI script.	7127658.cif