Crystallography Open Database

Information card for entry 1550309

Preview

Coordinates	1550309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H47 Cl N2 O
Calculated formula	C39 H47 Cl N2 O
SMILES	n1(c(c[n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C.[Cl-].O
Title of publication	Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free Approach under Ambient Conditions
Authors of publication	Mandal, Swadhin K.; Sau, Samaresh Ch; Bhattacharjee, Rameswar; Hota, Pradip kumar; Vardhanapu, Pavan Kumar; vijaykumar, gonela; Govindarajan, R.; Datta, Ayan
Journal of publication	Chemical Science
Year of publication	2019
a	18.4291 ± 0.0007 Å
b	13.1243 ± 0.0004 Å
c	14.5076 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3508.9 ± 0.2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212266 (current)	2018-12-01	cif/ Adding structures of 1550306, 1550307, 1550308, 1550309 via cif-deposit CGI script.	1550309.cif