Crystallography Open Database

Information card for entry 1552012

1552011 << 1552012 >> 1552013

Preview

Coordinates	1552012.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Np2Cl4(L)(THF)3
Formula	C46 H64 Cl4 N2 Np2 O3.5
Calculated formula	C46 H64 Cl4 N2 Np2 O3.5
SMILES	c12ccc3C(C)(c4cccc5c4[Np]467([n]13)([n]1c(C5(C)C)ccc1C(C)(c1cccc4(c61)C2(C)C)C)[Cl][Np]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([Cl]7)(Cl)Cl)C.C1COCC1
Title of publication	Organometallic neptunium(III) complexes
Authors of publication	Michal S. Dutkiewicz; Joy H. Farnaby; Christos Apostolidis; Eric Colineau; Olaf Walter; Nicola Magnani; Michael G. Gardiner; Jason B. Love; Nikolas Kaltsoyannis; Roberto Caciuffo; Polly L. Arnold
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	797 - 802
a	10.5639 ± 0.0007 Å
b	13.6771 ± 0.0008 Å
c	18.1083 ± 0.0011 Å
α	75.147 ± 0.001°
β	75.732 ± 0.001°
γ	84.334 ± 0.001°
Cell volume	2449.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216821 (current)	2019-07-08	cif/ Adding structures of 1552012 via cif-deposit CGI script.	1552012.cif