Crystallography Open Database

Information card for entry 2203033

2203032 << 2203033 >> 2203034

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Structure parameters

Chemical name	4-(Benzyloxy)phthalonitrile
Formula	C15 H10 N2 O
Calculated formula	C15 H10 N2 O
SMILES	O(c1ccc(C#N)c(c1)C#N)Cc1ccccc1
Title of publication	4-(Benzyloxy)phthalonitrile
Authors of publication	Dinçer, Muharrem; Ağar, Ayşen; Akdemir, Nesuhi; Ağar, Erbil; Özdemir, Namık
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	1
Pages of publication	o79 - o80
a	6.8962 ± 0.001 Å
b	8.8884 ± 0.0011 Å
c	9.8343 ± 0.0013 Å
α	91.449 ± 0.011°
β	91.639 ± 0.011°
γ	92.858 ± 0.011°
Cell volume	601.59 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0627
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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