Crystallography Open Database

Information card for entry 1571076

Preview

Coordinates	1571076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H93 N5 O2 P2
Calculated formula	C71 H93 N5 O2 P2
SMILES	P12C(=C3N(c4c(C(C)C)cccc4C(C)C)CCN3c3c(C(C)C)cccc3C(C)C)P(C(=C1C(=O)OC(C)(C)C)c1ccccc1)C2=C1N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(C(C)C)cccc1C(C)C.CC#N
Title of publication	Sequential radical and cationic reactivity at separated sites within one molecule in solution.
Authors of publication	Liu, Shihua; Li, Yinwu; Lin, Jieli; Ke, Zhuofeng; Grützmacher, Hansjörg; Su, Cheng-Yong; Li, Zhongshu
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5376 - 5384
a	30.4484 ± 0.0002 Å
b	15.1788 ± 0.0001 Å
c	14.0258 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	6482.31 ± 0.08 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
291575 (current)	2024-05-05	cif/ Updating files of 1571075, 1571076, 1571077, 1571078, 1571079, 1571080, 1571081, 1571082 Original log message: Adding full bibliography for 1571075--1571082.cif.	1571076.cif
290019	2024-03-02	cif/ Adding structures of 1571075, 1571076, 1571077, 1571078, 1571079, 1571080, 1571081, 1571082 via cif-deposit CGI script.	1571076.cif