Crystallography Open Database

Information card for entry 1571618

Preview

Coordinates	1571618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H51 B10 N2 Si Ta
Calculated formula	C34 H51 B10 N2 Si Ta
SMILES	[Ta]1234567([N](=C2C(=CC(=[N]1c1c(cccc1C)C)C)[Si](C)(C)C)c1c(cccc1C)C)[C]1289[C]%10%11%12(C(C)(C)[c]%133[cH]4[cH]5[cH]6[cH]7%13)[BH]341[BH]15%10[BH]67%11[BH]%102%12[BH]2%117[BH]756[BH]541[BH]183[BH]9%102[BH]%11751
Title of publication	Metallaaromaticity involving a d<sup>0</sup> early transition metal centre: synthesis, structure, and aromaticity of tantallapyridinazirine complexes.
Authors of publication	Yang, Jingting; Xu, Xin; Lin, Zhenyang; Xie, Zuowei
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	7943 - 7948
a	11.5404 ± 0.0005 Å
b	16.0849 ± 0.0006 Å
c	20.2795 ± 0.0008 Å
α	90°
β	91.686 ± 0.001°
γ	90°
Cell volume	3762.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0451
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
292932 (current)	2024-07-05	cif/ Updating files of 1571618, 1571619, 1571620 Original log message: Adding full bibliography for 1571618--1571620.cif.	1571618.cif
291844	2024-05-15	cif/ Adding structures of 1571618, 1571619, 1571620 via cif-deposit CGI script.	1571618.cif