Crystallography Open Database

Information card for entry 7118041

Preview

Coordinates	7118041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H42 N7 P4 Se4
Calculated formula	C21 H42 N7 P4 Se4
SMILES	C(C)(C)(C)N1[P@]2(N[P@@]1(NP1(N(C(C)(C)C)P(N1C(C)(C)C)(N2)=[Se])=[Se])=[Se])=[Se].c1(ccccc1)C.CNC
Title of publication	Steric C-N bond activation on the dimeric macrocycle [{P(μ-NR)}2(μ-NR)]2.
Authors of publication	Shi, Yan X.; Liang, Rong Z.; Martin, Katherine A.; Star, Daniel G.; Díaz, Jesús; Li, Xin Y.; Ganguly, Rakesh; García, Felipe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	92
Pages of publication	16468 - 16471
a	10.546 ± 0.0004 Å
b	12.3897 ± 0.0005 Å
c	14.0003 ± 0.0006 Å
α	78.264 ± 0.002°
β	70.648 ± 0.002°
γ	75.644 ± 0.002°
Cell volume	1657.28 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0727
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
170147 (current)	2015-11-07	cif/ Adding structures of 7118041, 7118042, 7118043, 7118044 via cif-deposit CGI script.	7118041.cif