Crystallography Open Database

Information card for entry 7708873

Preview

Coordinates	7708873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 B2 F2 N4 O4
Calculated formula	C40 H48 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	12.864 ± 0.004 Å
b	9.016 ± 0.003 Å
c	15.507 ± 0.005 Å
α	90°
β	95.242 ± 0.004°
γ	90°
Cell volume	1791 ± 1 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7708873.cif
270755	2021-11-19	cif/ Adding structures of 7708873, 7708874 via cif-deposit CGI script.	7708873.cif