Crystallography Open Database

Information card for entry 1547198

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Structure parameters

Formula	C21 H21 N2 O1.5
Calculated formula	C21 H21 N2 O1.5
SMILES	O(C(c1c(n[nH]c1C)C)c1c2c(cccc2)cc2ccccc12)C.O
Title of publication	Highly Selective Sub-ppm Naked-Eye Detection of Hydrazine with Conjugated-1,3-Diketo Probes: Imaging Hydrazine in Drosophila Larvae.
Authors of publication	Roy, Biswajit; Halder, Sudipta; Guha, Abhishek; Bandyopadhyay, Subhajit
Journal of publication	Analytical chemistry
Year of publication	2017
Journal volume	89
Journal issue	19
Pages of publication	10625 - 10636
a	11.0775 ± 0.0003 Å
b	16.52 ± 0.001 Å
c	37.7334 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6905.2 ± 0.5 Å³
Cell temperature	99.98 ± 0.13 K
Ambient diffraction temperature	99.98 ± 0.13 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547198.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1547198.cif
201744	2017-10-05	cif/ Updating files of 1547198, 1547199, 1547200 Original log message: Adding full bibliography for 1547198--1547200.cif.	1547198.cif
200958	2017-09-17	cif/ Adding structures of 1547198 via cif-deposit CGI script.	1547198.cif