Crystallography Open Database

Information card for entry 7221997

7221996 << 7221997 >> 7221998

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Coordinates	7221997.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(3-nitrophenyl)[1,2,4]triazolo[3,4-a]phthalazine
Formula	C15 H9 N5 O2
Calculated formula	C15 H9 N5 O2
SMILES	c12n(ncc3c1cccc3)c(nn2)c1cc(ccc1)N(=O)=O
Title of publication	Solid-state studies of phthalazinylhydrazones and triazolophthalazines: the role of the nitro group
Authors of publication	Trzesowska-Kruszynska, Agata
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	40
Pages of publication	7702
a	7.6948 ± 0.0008 Å
b	7.7883 ± 0.0008 Å
c	23.7516 ± 0.0019 Å
α	85.64 ± 0.004°
β	84.706 ± 0.005°
γ	61.897 ± 0.004°
Cell volume	1249.4 ± 0.2 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 1 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	0.0932
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1906
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171089 (current)	2015-12-09	cif/ Updating files of 7221992, 7221993, 7221994, 7221995, 7221996, 7221997, 7221998, 7221999, 7222000, 7222001, 7222002, 7222003, 7222004 Original log message: Adding full bibliography for 7221992--7222004.cif.	7221997.cif
154298	2015-09-05	cif/ Adding structures of 7221992, 7221993, 7221994, 7221995, 7221996, 7221997, 7221998, 7221999, 7222000, 7222001, 7222002, 7222003, 7222004 via cif-deposit CGI script.	7221997.cif