Crystallography Open Database

Information card for entry 7118488

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Structure parameters

Formula	C15 H16 N2 O
Calculated formula	C15 H16 N2 O
SMILES	N(=C\c1c(O)cccc1)/c1ccc(cc1)N(C)C
Title of publication	Multiple-color aggregation-induced emission (AIE) molecules as chemodosimeters for pH sensing.
Authors of publication	Feng, Qi; Li, Yuanyuan; Wang, Lili; Li, Chen; Wang, Jinmin; Liu, Yuanyuan; Li, Kai; Hou, Hongwei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	15
Pages of publication	3123 - 3126
a	11.278 ± 0.002 Å
b	8.2043 ± 0.0016 Å
c	27.475 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2542.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.094
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118488.cif
177654	2016-03-05	cif/ Updating files of 7118486, 7118487, 7118488 Original log message: Adding full bibliography for 7118486--7118488.cif.	7118488.cif
174554	2016-01-19	cif/ Adding structures of 7118486, 7118487, 7118488 via cif-deposit CGI script.	7118488.cif