Crystallography Open Database

Information card for entry 4518701

Preview

Coordinates	4518701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Cu4 K4 N12 O32
Calculated formula	C56 H44 Cu4 K4 N12 O32
Title of publication	Catalytic C-H Bond Activation and Knoevenagel Condensation Using Pyridine-2,3-Dicarboxylate-Based Metal-Organic Frameworks.
Authors of publication	Pandey, Rampal; Singh, Durgesh; Thakur, Neha; Raj, Krishna K.
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	20
Pages of publication	13240 - 13259
a	21.7641 ± 0.0013 Å
b	17.4903 ± 0.001 Å
c	9.3685 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3566.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1638
Residual factor for significantly intense reflections	0.1104
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.2423
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265749 (current)	2021-06-04	cif/ Updating files of 4518699, 4518700, 4518701 Original log message: Adding full bibliography for 4518699--4518701.cif.	4518701.cif
265148	2021-05-13	cif/ Adding structures of 4518699, 4518700, 4518701 via cif-deposit CGI script.	4518701.cif