Crystallography Open Database

Information card for entry 1573455

Preview

Coordinates	1573455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Br2 F2 N4 O2
Calculated formula	C34 H22 Br2 F2 N4 O2
Title of publication	Reductive coupling of azonaphthalenes for the synthesis of BINAMs <i>via</i> a diboron-enabled [5,5]-sigmatropic rearrangement.
Authors of publication	Qi, Liang-Wen; Twumasi, Emmanuella Bema; Li, Xiao-Wei; Li, Rui; Lu, Yixin
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	3
Pages of publication	1441 - 1446
a	13.8725 ± 0.0009 Å
b	29.1188 ± 0.0018 Å
c	9.362 ± 0.0006 Å
α	90°
β	127.298 ± 0.002°
γ	90°
Cell volume	3008.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
298160 (current)	2025-03-04	cif/ Updating files of 1573455 Original log message: Adding full bibliography for 1573455.cif.	1573455.cif
296859	2024-12-14	cif/ Adding structures of 1573455 via cif-deposit CGI script.	1573455.cif