Crystallography Open Database

Information card for entry 1574209

Preview

Coordinates	1574209.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KT-54
Formula	C56 H86 Mo N2 O4 Si5
Calculated formula	C56 H86 Mo N2 O4 Si5
SMILES	[Mo]1234([Si]5(OC(=N\c6c(cc(cc6C)C)C)\O5)c5c(cc(cc5C([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)(C#[O])(C#[O])(C#[N]c5c(cc(cc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Metal–silicon triple bonds: reactivity of the silylidyne complexes [Cp*(CO)2M≡Si–Tbb] (M = Cr – W)
Authors of publication	Tomer, Kanishk; Schnakenburg, Gregor; Das, Ujjal; Filippou, Alexander C.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	18
Pages of publication	7773 - 7793
a	14.6764 ± 0.0003 Å
b	15.6767 ± 0.0003 Å
c	26.4415 ± 0.0004 Å
α	90°
β	93.7959 ± 0.0016°
γ	90°
Cell volume	6070.25 ± 0.19 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 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	0.066
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
300652 (current)	2025-07-06	cif/ Updating files of 1574207, 1574208, 1574209, 1574210, 1574211, 1574212, 1574213, 1574214 Original log message: Adding full bibliography for 1574207--1574214.cif.	1574209.cif
298566	2025-03-25	cif/ Adding structures of 1574207, 1574208, 1574209, 1574210, 1574211, 1574212, 1574213, 1574214 via cif-deposit CGI script.	1574209.cif