Crystallography Open Database

Information card for entry 4035900

Preview

Coordinates	4035900.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	RM4010
Formula	C14 H16 Ag Cl N2
Calculated formula	C14 H16 Ag Cl N2
SMILES	[Ag](Cl)=C1N([C@@H]2[C@H](N1C)[C@@H]1c3c(cccc3)[C@H]2C1)C
Title of publication	Influences of Phenyl Rings on NHC Ligands with Bicyclic Architectures.
Authors of publication	Ando, Shin; Miyata, Ryota; Matsunaga, Hirofumi; Ishizuka, Tadao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	128 - 139
a	14.0029 ± 0.0003 Å
b	13.7401 ± 0.0003 Å
c	14.1052 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2713.86 ± 0.1 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 K
Number of distinct elements	5
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	0.0439
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.276
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275143 (current)	2022-05-06	cif/4/03/59/ Replaced the "Â¥" sequence with backslash symbols ("\") in the '_diffrn_measurement_method' data item value in entry 4035900.	4035900.cif
227300	2019-11-11	cif/ Adding structures of 4035900 via cif-deposit CGI script.	4035900.cif