Crystallography Open Database

Information card for entry 7244525

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Coordinates	7244525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cd N8 O7
Calculated formula	C27 H24 Cd N8 O7
SMILES	[Cd]12345([n]6ccccc6C=[N]1N=C(c1ccccc1)C(=N[N]3=Cc1[n]2cccc1)c1ccccc1)(ON(=[O]4)=O)[O]=N(=O)O5.OC
Title of publication	Quasi-aromatic Möbius chelates of Cadmium(II) nitrite and/or nitrate.
Authors of publication	Mahmoudi, Ghodrat; Alizadeh, Vali; Castineiras, Alfonso; Akbari Afkhami, Farhad; Mitoraj, Mariusz Paweł; Szczepanik, Dariusz; Konyaeva, Irina A.; Robeyns, Koen; Safin, Damir
Journal of publication	CrystEngComm
Year of publication	2022
a	8.9313 ± 0.0018 Å
b	11.627 ± 0.002 Å
c	15.232 ± 0.003 Å
α	110.92 ± 0.03°
β	103.93 ± 0.03°
γ	80.74 ± 0.03°
Cell volume	1429.1 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273182 (current)	2022-03-01	cif/ Adding structures of 7244525, 7244526, 7244527 via cif-deposit CGI script.	7244525.cif