Crystallography Open Database

Information card for entry 1567446

Preview

Coordinates	1567446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 N2 O2
Calculated formula	C29 H33 N2 O2
SMILES	O=C(NC1CC([N](=O)C(C1)(C)C)(C)C)CCCc1c2ccc3cccc4c3c2c(cc4)cc1
Title of publication	Solar energy-driven electrolysis with molecular catalysts for the reduction of carbon dioxide coupled with the oxidation of 5-hydroxymethylfurfural
Authors of publication	Yang, Zhi-Wen; Chen, Jin-Mei; Qiu, Li-Qi; Xie, Wen-Jun; He, Liang-Nian
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	18
Pages of publication	5495 - 5500
a	20.6047 ± 0.0009 Å
b	11.4378 ± 0.0005 Å
c	10.1417 ± 0.0005 Å
α	90°
β	92.408 ± 0.004°
γ	90°
Cell volume	2388.01 ± 0.19 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
278394 (current)	2022-10-07	cif/ Updating files of 1567446 Original log message: Adding full bibliography for 1567446.cif.	1567446.cif
277188	2022-08-11	cif/ Adding structures of 1567446 via cif-deposit CGI script.	1567446.cif