Crystallography Open Database

Information card for entry 1568674

Preview

Coordinates	1568674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 N4 Si
Calculated formula	C29 H38 N4 Si
SMILES	[Si]1(c2c(C(=Nc3c(N)cccc3)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2)(C)C
Title of publication	Bent-to-planar Si-rhodamines: a distinct rehybridization lights up NIR-II fluorescence for tracking nitric oxide in the Alzheimer's disease brain.
Authors of publication	Xu, Qingshuang; Zhang, Yutao; Zhu, Mingming; Yan, Chenxu; Mao, Wenle; Zhu, Wei-Hong; Guo, Zhiqian
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	4091 - 4101
a	8.4703 ± 0.0002 Å
b	13.2994 ± 0.0003 Å
c	24.425 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2751.47 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0566
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
283186 (current)	2023-05-05	cif/ Updating files of 1568674, 1568675, 1568676 Original log message: Adding full bibliography for 1568674--1568676.cif.	1568674.cif
281918	2023-03-17	cif/ Adding structures of 1568674, 1568675, 1568676 via cif-deposit CGI script.	1568674.cif