Crystallography Open Database

Information card for entry 1550840

Preview

Coordinates	1550840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 N4 O4 S
Calculated formula	C39 H46 N4 O4 S
SMILES	S(=O)(=O)(Nc1c2C(=O)N(C3(c2ccc1)c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc31)CCCC)c1ccc(cc1)C
Title of publication	A H-Bond Strategy to Develop Acid-Resistant Photoswitchable Rhodamine Spirolactams for Super-Resolution Single-Molecule Localization Microscopy
Authors of publication	Qi, Qingkai; Chi, Weijie; Li, Yuanyuan; Qiao, Qinglong; Chen, Jie; Miao, Lu; Zhang, Yi; Li, Jin; Ji, Wei; Xu, Tao; Liu, Xiaogang; Yoon, Juyoung; Xu, Zhaochao
Journal of publication	Chemical Science
Year of publication	2019
a	11.7633 ± 0.0008 Å
b	12.4781 ± 0.0009 Å
c	13.0623 ± 0.0009 Å
α	106.839 ± 0.006°
β	100.035 ± 0.006°
γ	93.786 ± 0.006°
Cell volume	1793.2 ± 0.2 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2216
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214492 (current)	2019-04-05	cif/ Adding structures of 1550837, 1550838, 1550839, 1550840 via cif-deposit CGI script.	1550840.cif