Crystallography Open Database

Information card for entry 4314732

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Structure parameters

Formula	C55 H47 Cl9 N10
Calculated formula	C55 H47 Cl9 N10
SMILES	n1c2ccccc2n(c1c1nc(ccc1)c1nc2cc(ccc2n1CC)c1ccc(cc1)c1cc2nc(n(c2cc1)CC)c1nc(ccc1)c1nc2ccccc2n1CC)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Planned Failures from the Principle of Maximum Site Occupancy in Lanthanide Helicates
Authors of publication	Jean-François Lemonnier; Laure Guénée; Gérald Bernardinelli; Jean-François Vigier; Bernard Bocquet; Claude Piguet
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1252 - 1265
a	27.7383 ± 0.0014 Å
b	8.4757 ± 0.0005 Å
c	25.3816 ± 0.0011 Å
α	90°
β	115.699 ± 0.005°
γ	90°
Cell volume	5377 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1572
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.817
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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