Crystallography Open Database

Information card for entry 4034027

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Structure parameters

Formula	C21 H28 N6
Calculated formula	C21 H28 N6
SMILES	N1=C(/C=C/C2=NN=C(C)C2(C)C)C(C(=N1)/C=C/C1=NN=C(C)C1(C)C)(C)C
Title of publication	Two-Step Transformation of Aliphatic Polyketones into π-Conjugated Polyimines.
Authors of publication	Manabe, Yumehiro; Uesaka, Mitsuharu; Yoneda, Tomoki; Inokuma, Yasuhide
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	9957 - 9964
a	15.1672 ± 0.0015 Å
b	6.1734 ± 0.0006 Å
c	10.7592 ± 0.0011 Å
α	90°
β	98.628 ± 0.009°
γ	90°
Cell volume	996.02 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034027.cif
222587	2019-11-04	cif/ Adding structures of 4034027 via cif-deposit CGI script.	4034027.cif