Crystallography Open Database

Information card for entry 7704118

Preview

Coordinates	7704118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H23 B F15 N P Re S3
Calculated formula	C40 H23 B F15 N P Re S3
SMILES	[Re]12([S](CCS2)CCS1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=NB(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Synthesis and reactivity of nitridorhenium complexes incorporating the mercaptoethylsulfide (SSS) ligand.
Authors of publication	Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	18
Pages of publication	6127 - 6134
a	11.7619 ± 0.0005 Å
b	23.8487 ± 0.001 Å
c	14.2711 ± 0.0006 Å
α	90°
β	101.465 ± 0.001°
γ	90°
Cell volume	3923.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.05 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	0.02
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0434
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
252800 (current)	2020-06-05	cif/ Updating files of 7704118, 7704119, 7704120 Original log message: Adding full bibliography for 7704118--7704120.cif.	7704118.cif
250910	2020-04-18	cif/ Adding structures of 7704118, 7704119, 7704120 via cif-deposit CGI script.	7704118.cif