Crystallography Open Database

Information card for entry 7127722

Preview

Coordinates	7127722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H118 Ag3 B2 N13 O7 P6 W2
Calculated formula	C122 H118 Ag3 B2 N13 O7 P6 W2
SMILES	[W]12([n]3n(c(cc3C)C)[BH](n3[n]2c(cc3C)C)n2[n]1c(cc2C)C)(=C=C=[C]12[Ag]34[P](C[P]([Ag]52[P](c2ccccc2)(c2ccccc2)C[P]([Ag]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C]45C#C[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C#[O])C#[O])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].O=N(=O)[O-].c1(ccccc1)C
Title of publication	Tetrel and pnictogen functionalised propargylidynes.
Authors of publication	Manzano, Richard A.; Hill, Anthony F.; Georgelin, Rosemary L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	93
Pages of publication	14597 - 14600
a	15.377 ± 0.0004 Å
b	30.6356 ± 0.0007 Å
c	28.8107 ± 0.0016 Å
α	90°
β	98.31 ± 0.004°
γ	90°
Cell volume	13429.7 ± 0.9 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	8
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	0.1557
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260460 (current)	2021-01-04	cif/ Adding structures of 7127722, 7127723 via cif-deposit CGI script.	7127722.cif