Crystallography Open Database

Information card for entry 7716038

Preview

Coordinates	7716038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Cl F6 N7 O P Ru S
Calculated formula	C27 H31 Cl F6 N7 O P Ru S
SMILES	[Ru]1(Cl)([NH]=C2N=C(NC=C2CN2C=1SC(CCO)=C2C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Vitamin B1-based thiazol-2-ylidene-Ru(II) complexes: recyclable transfer hydrogenation catalysts in water.
Authors of publication	Kılınçarslan, Rafet; Tuncer, Hayriye; Özdemir, Namık; Çetinkaya, Bekir
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	21
Pages of publication	9192 - 9197
a	11.4006 ± 0.0015 Å
b	18.081 ± 0.002 Å
c	15.713 ± 0.002 Å
α	90°
β	98.41 ± 0.004°
γ	90°
Cell volume	3204.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
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	0.0657
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
293149 (current)	2024-07-05	cif/ Updating files of 7716037, 7716038 Original log message: Adding full bibliography for 7716037--7716038.cif.	7716038.cif
291851	2024-05-15	cif/ Adding structures of 7716037, 7716038 via cif-deposit CGI script.	7716038.cif