Crystallography Open Database

Information card for entry 4035387

Preview

Coordinates	4035387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H35 I N2 O2
Calculated formula	C23 H35 I N2 O2
SMILES	c1(c(cc(cc1CN(Cc1c(c(cc(c1)C)C)O)CC[N+](C)(C)C)C)C)O.[I-]
Title of publication	Scorpionate Catalysts for Coupling CO<sub>2</sub> and Epoxides to Cyclic Carbonates: A Rational Design Approach for Organocatalysts.
Authors of publication	Hong, Mannkyu; Kim, Yoseph; Kim, Hyejin; Cho, Hee Jin; Baik, Mu-Hyun; Kim, Youngjo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9370 - 9380
a	11.7016 ± 0.0001 Å
b	32.0199 ± 0.0004 Å
c	6.8655 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2572.39 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0443
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
226844 (current)	2019-11-11	cif/ Adding structures of 4035387 via cif-deposit CGI script.	4035387.cif