Crystallography Open Database

Information card for entry 7708874

Preview

Coordinates	7708874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 B2 F2 N4 O4
Calculated formula	C44 H50 B2 F2 N4 O4
Title of publication	Development of NIR emissive fully-fused bisboron complexes with π-conjugated systems including multiple azo groups.
Authors of publication	Nakamura, Masashi; Gon, Masayuki; Natsuda, Shin-Ichiro; Tamai, Yasunari; Ohkita, Hideo; Tanaka, Kazuo; Chujo, Yoshiki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	51
Journal issue	1
Pages of publication	74 - 84
a	7.656 ± 0.006 Å
b	21.051 ± 0.015 Å
c	12.118 ± 0.009 Å
α	90°
β	96.077 ± 0.011°
γ	90°
Cell volume	1942 ± 3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
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	0.1594
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272646 (current)	2022-02-04	cif/ Updating files of 7708873, 7708874 Original log message: Adding full bibliography for 7708873--7708874.cif.	7708874.cif
270755	2021-11-19	cif/ Adding structures of 7708873, 7708874 via cif-deposit CGI script.	7708874.cif