Crystallography Open Database

Information card for entry 7250808

Preview

Coordinates	7250808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 B Cl2 F4 N2 S2
Calculated formula	C15 H19 B Cl2 F4 N2 S2
Title of publication	Intramolecular hydrogen bonding in 1,8-bis(dimethylamino)naphthalenes containing two to four heteroatomic functions in the ortho- and peri-positions: from CD3 to sulfur and selenium
Authors of publication	Ozeryanskii, Valery A.; Demidov, Oleg P.; Marchenko, Andrey V.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	37
Pages of publication	6163 - 6173
a	11.3768 ± 0.0002 Å
b	12.6149 ± 0.0003 Å
c	13.7199 ± 0.0002 Å
α	90°
β	97.067 ± 0.002°
γ	90°
Cell volume	1954.08 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302564 (current)	2025-10-06	cif/ Updating files of 7250802, 7250803, 7250804, 7250805, 7250806, 7250807, 7250808, 7250809, 7250810, 7250811, 7250812 Original log message: Adding full bibliography for 7250802--7250812.cif.	7250808.cif
301897	2025-08-27	cif/ Adding structures of 7250802, 7250803, 7250804, 7250805, 7250806, 7250807, 7250808, 7250809, 7250810, 7250811, 7250812 via cif-deposit CGI script.	7250808.cif