Crystallography Open Database

Information card for entry 2206953

2206952 << 2206953 >> 2206954

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Structure parameters

Chemical name	Diaquatris(nicotinato-kO)bis(1,10-phenanthroline-k^2^N,N')lanthanum(III) trihydrate
Formula	C42 H38 La N7 O11
Calculated formula	C42 H38 La N7 O11
SMILES	[La]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(OC(=O)c1cccnc1)(OC(=O)c1cnccc1)(OC(=O)c1cnccc1)([OH2])[OH2].O.O.O
Title of publication	Diaquatris(nicotinato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lanthanum(III) trihydrate
Authors of publication	Ping Wang; Yong Xiao; Zhi-Feng Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	m1902 - m1903
a	9.0676 ± 0.0001 Å
b	12.9618 ± 0.0002 Å
c	17.9351 ± 0.0003 Å
α	84.998 ± 0.001°
β	80.8 ± 0.001°
γ	84.19 ± 0.001°
Cell volume	2064.73 ± 0.05 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0237
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0542
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	Yes

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