Crystallography Open Database

Information card for entry 1573085

Preview

Coordinates	1573085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H99 N5 O P2 Si2
Calculated formula	C64 H99 N5 O P2 Si2
SMILES	P(P(C(=O)C=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C)(N([Si](C)(C)C)[Si](C)(C)C)C=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Diphosphaenones: beyond the phosphorus analogue of enones.
Authors of publication	Lin, Jieli; Liu, Shihua; Zheng, Shunlin; Grützmacher, Hansjörg; Su, Cheng-Yong; Li, Zhongshu
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	47
Pages of publication	20030 - 20038
a	15.1737 ± 0.0002 Å
b	20.6058 ± 0.0002 Å
c	20.9842 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6561.05 ± 0.14 Å³
Cell temperature	155 ± 8 K
Ambient diffraction temperature	155 ± 8 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296347 (current)	2024-12-06	cif/ Updating files of 1573084, 1573085, 1573086, 1573087, 1573088, 1573089, 1573090 Original log message: Adding full bibliography for 1573084--1573090.cif.	1573085.cif
295869	2024-11-12	cif/ Adding structures of 1573084, 1573085, 1573086, 1573087, 1573088, 1573089, 1573090 via cif-deposit CGI script.	1573085.cif