Crystallography Open Database

Information card for entry 1570794

Preview

Coordinates	1570794.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(SIMes)AgBHT
Chemical name	(SIMes)AgOAr
Formula	C36 H49 Ag N2 O
Calculated formula	C36 H49 Ag N2 O
SMILES	[Ag](Oc1c(cc(cc1C(C)(C)C)C)C(C)(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	10.681 ± 0.0002 Å
b	13.7656 ± 0.0002 Å
c	22.8895 ± 0.0004 Å
α	90°
β	93.616 ± 0.001°
γ	90°
Cell volume	3358.75 ± 0.1 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	1570794.cif
289123	2024-01-18	cif/ Adding structures of 1570794, 1570795, 1570796, 1570797, 1570798, 1570799, 1570800 via cif-deposit CGI script.	1570794.cif