Crystallography Open Database

Information card for entry 7200322

7200321 << 7200322 >> 7200323

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Coordinates	7200322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	c1(ccccc1)CNC1=C(C(=O)C1=O)NCc1ccccc1
Title of publication	New polymorphic hydrogen bonding donor‒acceptor system with two temperature coincident solid‒solid transitions
Authors of publication	Portell, Anna; Barbas, Rafael; Braga, Dario; Polito, Marco; Puigjaner, Cristina; Prohens, Rafel
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	52
a	30.4956 ± 0.0018 Å
b	6.0254 ± 0.0003 Å
c	8.1984 ± 0.0005 Å
α	90°
β	96.76 ± 0.006°
γ	90°
Cell volume	1495.97 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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