Crystallography Open Database

Information card for entry 7132553

Preview

Coordinates	7132553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 B10 F6 N6 O3 Si2
Calculated formula	C48 H64 B10 F6 N6 O3 Si2
SMILES	[Si]123(OC(=N\c4ccc(OC(F)(F)F)cc4)/N(c4ccc(OC(F)(F)F)cc4)C3=[Si]3([N](=C(N3C(C)(C)C)c3ccccc3)C(C)(C)C)[C]3456[C]7892[BH]2%103[BH]3%115[BH]5%12%13[BH]%14%15%16[BH]82([BH]%1035%15)[BH]27%16[BH]369[BH]%13%142[BH]4%11%123)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	Synthesis of SiN/SiS-heterocycles <i>via</i> the reactions of a bis-silylene with isocyanate/isothiocyanate molecules.
Authors of publication	Liu, Rui; Mondal, Kartik Chandra; Wang, Chenfeng; Suthar, Sonam; Fang, Zijie; Zuo, Darui; Li, Yan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	9
Pages of publication	1148 - 1151
a	14.118 ± 0.003 Å
b	18.777 ± 0.004 Å
c	20.911 ± 0.004 Å
α	90°
β	99.975 ± 0.007°
γ	90°
Cell volume	5460 ± 2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
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	0.1969
Residual factor for significantly intense reflections	0.1204
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2405
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
289372 (current)	2024-02-04	cif/ Updating files of 7132552, 7132553, 7132554, 7132555, 7132556 Original log message: Adding full bibliography for 7132552--7132556.cif.	7132553.cif
288594	2024-01-02	cif/ Adding structures of 7132552, 7132553, 7132554, 7132555, 7132556 via cif-deposit CGI script.	7132553.cif