Crystallography Open Database

Information card for entry 7127657

Preview

Coordinates	7127657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H17.5 B Cl7.5 N O2
Calculated formula	C27.5 H17.501 B Cl7.503 N O2
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	9.5439 ± 0.0002 Å
b	10.6657 ± 0.0002 Å
c	14.8023 ± 0.0003 Å
α	86.851 ± 0.002°
β	73.687 ± 0.002°
γ	74.975 ± 0.002°
Cell volume	1396.4 ± 0.05 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0634
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7127657.cif
259979	2020-12-19	cif/ Adding structures of 7127657, 7127658 via cif-deposit CGI script.	7127657.cif