Crystallography Open Database

Information card for entry 2205003

2205002 << 2205003 >> 2205004

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Structure parameters

Chemical name	4-(2,6-dimethylphenoxy)phthalonitrile
Formula	C16 H12 N2 O
Calculated formula	C16 H12 N2 O
SMILES	c1(ccc(c(c1)C#N)C#N)Oc1c(cccc1C)C
Title of publication	4-(2,6-Dimethylphenoxy)phthalonitrile
Authors of publication	Büyükgüngör, Orhan; Kos̨ar, Bas̨ak; Akdemir, Nesuhi; Ağar, Erbil; Gümrükçüoğlu, Ismail
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o335 - o336
a	8.16 ± 0.005 Å
b	8.451 ± 0.005 Å
c	11.629 ± 0.005 Å
α	97.921 ± 0.005°
β	108.234 ± 0.005°
γ	110.548 ± 0.005°
Cell volume	685 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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