Crystallography Open Database

Information card for entry 7029380

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Structure parameters

Formula	C15 H11 N3 O
Calculated formula	C15 H11 N3 O
SMILES	c1cncc(C(=O)Nc2cc3ccccc3cc2)n1
Title of publication	Effect of robust π-π stacking synthon on the formation of mercury coordination compounds; an unusual pseudo-square planar geometry.
Authors of publication	Khavasi, Hamid Reza; Mir Mohammad Sadegh, Bahareh
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5564 - 5573
a	5.8657 ± 0.0005 Å
b	17.8891 ± 0.0017 Å
c	22.837 ± 0.002 Å
α	90°
β	90.93 ± 0.008°
γ	90°
Cell volume	2396 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7029380.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7029380.cif
107138	2014-03-18	cif/ Adding structures of 7029377, 7029378, 7029379, 7029380 via cif-deposit CGI script.	7029380.cif