Crystallography Open Database

Information card for entry 4519130

4519129 << 4519130 >> 4519131

Preview

Coordinates	4519130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O4
Calculated formula	C23 H25 N O4
SMILES	O(C(=O)C1=C(NC(=C(C(=O)OCC)C1c1cccc2c1cccc2)C)C)CC
Title of publication	Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework for Efficient Catalytic CO<sub>2</sub> Fixation and Pore-Fitting Actuated Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
Authors of publication	Seal, Nilanjan; Neogi, Subhadip
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	46
Pages of publication	55123 - 55135
a	8.8163 ± 0.0006 Å
b	9.9332 ± 0.0007 Å
c	11.4002 ± 0.0009 Å
α	90°
β	95.616 ± 0.003°
γ	90°
Cell volume	993.57 ± 0.13 Å³
Cell temperature	280 ± 2 K
Ambient diffraction temperature	280.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4519130.cif
271014	2021-12-03	cif/ Adding structures of 4519130 via cif-deposit CGI script.	4519130.cif