Crystallography Open Database

Information card for entry 7214269

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Structure parameters

Common name	MBDA-Form-I
Chemical name	4,4'-Methylene-bis(2,6-dimethylaniline)
Formula	C17 H22 N2
Calculated formula	C17 H22 N2
SMILES	c1(c(c(cc(c1)Cc1cc(c(c(c1)C)N)C)C)N)C
Title of publication	Steric guided anomalous thermal expansion in a dimorphic organic system
Authors of publication	Bhattacharya, Suman; Saha, Binoy K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	2340
a	8.2122 ± 0.0007 Å
b	9.0548 ± 0.0005 Å
c	11.4228 ± 0.0007 Å
α	93.672 ± 0.005°
β	110.255 ± 0.007°
γ	108.406 ± 0.006°
Cell volume	741.63 ± 0.1 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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