Crystallography Open Database

Information card for entry 1570796

Preview

Coordinates	1570796.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(SIMes)AgMes
Formula	C30 H37 Ag N2
Calculated formula	C30 H37 Ag N2
SMILES	[Ag](c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
Title of publication	<sup>109</sup>Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials.
Authors of publication	Hansen, Colin; Docherty, Scott R.; Cao, Weicheng; Yakimov, Alexander V.; Copéret, Christophe
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	3028 - 3032
a	15.7456 ± 0.0003 Å
b	16.8545 ± 0.0004 Å
c	19.8172 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5259.2 ± 0.2 Å³
Cell temperature	100.1 ± 0.3 K
Ambient diffraction temperature	100.1 ± 0.3 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
290116 (current)	2024-03-04	cif/ Updating files of 1570794, 1570795, 1570796, 1570797, 1570798, 1570799, 1570800 Original log message: Adding full bibliography for 1570794--1570800.cif.	1570796.cif
289123	2024-01-18	cif/ Adding structures of 1570794, 1570795, 1570796, 1570797, 1570798, 1570799, 1570800 via cif-deposit CGI script.	1570796.cif