Crystallography Open Database

Information card for entry 7133434

Preview

Coordinates	7133434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl3 N6 O
Calculated formula	C26 H31 Cl3 N6 O
Title of publication	Urea-fused and π-extended single-benzene fluorophores with ultralarge Stokes shifts.
Authors of publication	Choi, Taehyeon; Kim, Heechan; Kim, Younghun; Lee, Dongwhan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	68
Pages of publication	9105 - 9108
a	12.1807 ± 0.0001 Å
b	11.6269 ± 0.0001 Å
c	19.3144 ± 0.0002 Å
α	90°
β	102.231 ± 0.001°
γ	90°
Cell volume	2673.29 ± 0.04 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
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	0.0676
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294440 (current)	2024-09-06	cif/ Updating files of 7133434 Original log message: Adding full bibliography for 7133434.cif.	7133434.cif
293602	2024-08-01	cif/ Adding structures of 7133434 via cif-deposit CGI script.	7133434.cif