Crystallography Open Database

Information card for entry 4319669

4319668 << 4319669 >> 4319670

Preview

Coordinates	4319669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H60 K2 N4 O3 P2 Se2
Calculated formula	C28 H60 K2 N4 O3 P2 Se2
SMILES	[Se-]P1(N(C(C)(C)C)P([Se-])(N1C(C)(C)C)=NC(C)(C)C)=NC(C)(C)C.[K+].[K+].O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Preparation and X-ray Structures of Alkali-Metal Derivatives of the Ambidentate Anions [tBuN(E)P(μ-NtBu)2P(E)NtBu]2- (E = S, Se) and [tBuN(Se)P(μ-NtBu)2PN(H)tBu)]-
Authors of publication	Tristram Chivers; Mark Krahn; Masood Parvez; Gabriele Schatte
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2547 - 2553
a	10.733 ± 0.011 Å
b	14.085 ± 0.01 Å
c	26.138 ± 0.009 Å
α	90°
β	90.99 ± 0.05°
γ	90°
Cell volume	3951 ± 5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2959
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.238
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179276 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/96.	4319669.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319669.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319669.cif
16470	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319669 via cif-deposit CGI script.	4319669.cif