Crystallography Open Database

Information card for entry 1570746

Preview

Coordinates	1570746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H79 N2 O2 P Si Sn
Calculated formula	C63 H79 N2 O2 P Si Sn
SMILES	[Sn](=P[Si@@H](c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C(=C(N1C)C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
Title of publication	Synthesis and reactivity of N-heterocyclic carbene (NHC)-supported heavier nitrile ylides.
Authors of publication	Sarkar, Debotra; Dutta, Sayan; Hanusch, Franziska; Koley, Debasis; Inoue, Shigeyoshi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2391 - 2397
a	12.462 ± 0.01 Å
b	15.316 ± 0.011 Å
c	14.954 ± 0.009 Å
α	90°
β	97.32 ± 0.03°
γ	90°
Cell volume	2831 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
290131 (current)	2024-03-04	cif/ Updating files of 1570745, 1570746, 1570747, 1570748 Original log message: Adding full bibliography for 1570745--1570748.cif.	1570746.cif
288985	2024-01-10	cif/ Adding structures of 1570745, 1570746, 1570747, 1570748 via cif-deposit CGI script.	1570746.cif