Crystallography Open Database

Information card for entry 4348459

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Structure parameters

Formula	C29 H31 N3 O3
Calculated formula	C29 H31 N3 O3
SMILES	c1(c2c(cc(cc2)N(CC)CC)O)nc2c3ccccc3c3c(c2[nH]1)cccc3.O(CC)C(=O)C
Title of publication	A Highly Sensitive ESIPT-Based Ratiometric Fluorescence Sensor for Selective Detection of Al(3.).
Authors of publication	Sinha, Sanghamitra; Chowdhury, Bijit; Ghosh, Pradyut
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	18
Pages of publication	9212 - 9220
a	20.07 ± 0.03 Å
b	12.235 ± 0.016 Å
c	20.36 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	5000 ± 12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0808
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348459.cif
232957	2019-11-23	cif/ Adding structures of 4348459 via cif-deposit CGI script.	4348459.cif