Crystallography Open Database

Information card for entry 7224450

Preview

Coordinates	7224450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Cd4 N20 O8
Calculated formula	C46 H40 Cd4 N20 O8
SMILES	c1cccc2C3(c4cccc[n]4[Cd]456([O]3[Cd]378([n]12)[n]1ccccc1C([O]53[Cd]123([n]5ccccc5C5(c9cccc[n]9[Cd]9([n]%10c(C([O]739)(O)c3[n]1cccc3)cccc%10)([O]25)(N=N#N)[N]8=N#N)OC)[N]6=N#N)(O)c1[n]4cccc1)N=N#N)OC
Title of publication	Exploration of Cd(ii)/pseudohalide/di-2-pyridyl ketone chemistry ‒ rational synthesis, structural analysis and photoluminescence
Authors of publication	Nawrot, I.; Machura, B.; Kruszynski, R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	2650
a	13.498 ± 0.0005 Å
b	12.6484 ± 0.0006 Å
c	15.9441 ± 0.0006 Å
α	90°
β	107.628 ± 0.004°
γ	90°
Cell volume	2594.28 ± 0.19 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
182642 (current)	2016-05-06	cif/ Updating files of 7224447, 7224448, 7224449, 7224450, 7224451, 7224452, 7224453, 7224454, 7224455 Original log message: Adding full bibliography for 7224447--7224455.cif.	7224450.cif
177109	2016-03-02	cif/ Adding structures of 7224447, 7224448, 7224449, 7224450, 7224451, 7224452, 7224453, 7224454, 7224455 via cif-deposit CGI script.	7224450.cif