Crystallography Open Database

Information card for entry 7221820

Preview

Coordinates	7221820.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aquadi(N-4-pyridylnicotinamide)cadmium(II)acetate dihydrate
Formula	C26 H30 Cd N6 O9
Calculated formula	C26 H30 Cd N6 O9
SMILES	[Cd]12([n]3ccc(NC(=O)c4cnccc4)cc3)([n]3ccc(NC(=O)c4cnccc4)cc3)([OH2])([O]=C(O1)C)[O]=C(O2)C.O.O
Title of publication	Selective gelation of N-(4-pyridyl)nicotinamide by copper(ii) salts
Authors of publication	Ghosh, Dipankar; Lebedytė, Ieva; Yufit, Dmitry S.; Damodaran, Krishna K.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	42
Pages of publication	8130
a	16.3055 ± 0.0003 Å
b	22.8004 ± 0.0004 Å
c	15.2496 ± 0.0003 Å
α	90°
β	97.353 ± 0.002°
γ	90°
Cell volume	5622.75 ± 0.18 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.057
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
171095 (current)	2015-12-09	cif/ Updating files of 7221817, 7221818, 7221819, 7221820 Original log message: Adding full bibliography for 7221817--7221820.cif.	7221820.cif
153500	2015-08-19	cif/ Adding structures of 7221817, 7221818, 7221819, 7221820 via cif-deposit CGI script.	7221820.cif