Crystallography Open Database

Information card for entry 7062594

Preview

Coordinates	7062594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 N2 O
Calculated formula	C25 H30 N2 O
SMILES	Oc1c(cc(cc1/C=N/C1(CCCCC1)C#C)C)/C=N/C1(CCCCC1)C#C
Title of publication	Solvent dependent ESIPT-based probe for optical recognition of Zr(iv) and Zn(ii)
Authors of publication	Shyam, Tandrim; Ghosh, Subhasis; Maji, Sangita; Mandal, Prosenjit; Das, Debasis
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	30
Pages of publication	14315 - 14322
a	9.602 ± 0.007 Å
b	9.726 ± 0.008 Å
c	13.486 ± 0.012 Å
α	68.55 ± 0.03°
β	73.114 ± 0.019°
γ	68.923 ± 0.018°
Cell volume	1075.3 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0647
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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