Crystallography Open Database

Information card for entry 2204547

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Structure parameters

Chemical name	Diaquatris(nicotinato-κO)bis(1,10-phenanthroline-κ^2^N,N')neodymium(III) trihydrate
Formula	C42 H38 N7 Nd O11
Calculated formula	C42 H38 N7 Nd O11
SMILES	[Nd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(OC(=O)c1cccnc1)(OC(=O)c1cnccc1)(OC(=O)c1cccnc1)([OH2])[OH2].O.O.O
Title of publication	Diaquatris(nicotinato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N,N</i>')neodymium(III) trihydrate
Authors of publication	Liu, Fu-Chen; Wang, Xiu-Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	m1630 - m1632
a	9.066 ± 0.003 Å
b	12.924 ± 0.004 Å
c	17.854 ± 0.006 Å
α	84.894 ± 0.005°
β	80.659 ± 0.005°
γ	84.306 ± 0.005°
Cell volume	2048.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0388
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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