Crystallography Open Database

Information card for entry 7058957

Preview

Coordinates	7058957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H19 B F N3 O2 S2
Calculated formula	C29 H19 B F N3 O2 S2
Title of publication	Thieno[1,3,2]oxazaborinine-containing aza-BODIPYs with near infrared absorption bands: synthesis, photophysical properties, and device applications
Authors of publication	Kubo, Yuji; Shimada, Takuma; Maeda, Kentaro; Hashimoto, Yuta
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	1
Pages of publication	29 - 37
a	24.542 ± 0.014 Å
b	7.437 ± 0.004 Å
c	27.588 ± 0.012 Å
α	90°
β	109.69 ± 0.04°
γ	90°
Cell volume	4741 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
257692 (current)	2020-10-06	cif/ Updating files of 7058957 Original log message: Adding full bibliography for 7058957.cif.	7058957.cif
247775	2020-02-04	cif/ Updating files of 7058957 Original log message: Adding full bibliography for 7058957.cif.	7058957.cif
220580	2019-10-31	cif/ Adding structures of 7058957 via cif-deposit CGI script.	7058957.cif