Crystallography Open Database

Information card for entry 1550838

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Structure parameters

Formula	C34 H44 N4 O2
Calculated formula	C34 H44 N4 O2
SMILES	O=C1N(C2(c3c1c(N(C)C)ccc3)c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc21)CCCC
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	11.0084 ± 0.0007 Å
b	12.0389 ± 0.0007 Å
c	12.2322 ± 0.0008 Å
α	79.257 ± 0.005°
β	66.321 ± 0.006°
γ	78.199 ± 0.005°
Cell volume	1443.4 ± 0.17 Å³
Cell temperature	130 ± 6 K
Ambient diffraction temperature	130 ± 6 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550838.cif
214492	2019-04-05	cif/ Adding structures of 1550837, 1550838, 1550839, 1550840 via cif-deposit CGI script.	1550838.cif