Crystallography Open Database

Information card for entry 7111841

Preview

Coordinates	7111841.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	mer-[Cd(k-O,N,N-3.11a)2]
Formula	C42 H48 Cd N10 O8
Calculated formula	C42 H48 Cd N10 O8
SMILES	[Cd]1234([O]=C(Nc5[n]1n(c(C)c5)C(=O)N2c1ccc(cc1)C)Nc1ccc(cc1)C)[O]=C(Nc1[n]3n(c(C)c1)C(=O)N4c1ccc(cc1)C)Nc1ccc(cc1)C.O.O.OC.OC
Title of publication	Supramolecular assembly in a Janus-type urea system
Authors of publication	Gareth O. Lloyd; Jonathan W. Steed
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1426
a	12.329 ± 0.007 Å
b	12.877 ± 0.007 Å
c	14.883 ± 0.006 Å
α	90°
β	91.625 ± 0.018°
γ	90°
Cell volume	2362 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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