Crystallography Open Database

Information card for entry 7715506

Preview

Coordinates	7715506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 B2 Br4 N2 S3
Calculated formula	C27 H34 B2 Br4 N2 S3
SMILES	B1(SC2=C(S1)N(C(=[S][B](Br)(Br)Br)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Br
Title of publication	Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic silane.
Authors of publication	Tran, Phuong M.; Wang, Yuzhong; Lahm, Mitchell E.; Wei, Pingrong; Schaefer, 3rd, Henry F; Robinson, Gregory H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	14
Pages of publication	6178 - 6183
a	18.3185 ± 0.0013 Å
b	9.6977 ± 0.0007 Å
c	18.5961 ± 0.0013 Å
α	90°
β	94.033 ± 0.003°
γ	90°
Cell volume	3295.4 ± 0.4 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	6
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	0.0702
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1
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
290948 (current)	2024-04-05	cif/ Updating files of 7715503, 7715504, 7715505, 7715506, 7715507, 7715508 Original log message: Adding full bibliography for 7715503--7715508.cif.	7715506.cif
290593	2024-03-22	cif/ Adding structures of 7715503, 7715504, 7715505, 7715506, 7715507, 7715508 via cif-deposit CGI script.	7715506.cif