Crystallography Open Database

Information card for entry 7119522

7119521 << 7119522 >> 7119523

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Coordinates	7119522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N3 O
Calculated formula	C14 H15 N3 O
SMILES	O=C(NCc1ccccc1)NCc1cccnc1
Title of publication	Metal 'turn-off', anion 'turn-on' gelation cascade in pyridinylmethyl ureas.
Authors of publication	Offiler, Caroline A.; Jones, Christopher D.; Steed, Jonathan W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	12
Pages of publication	2024 - 2027
a	4.5946 ± 0.0006 Å
b	24.212 ± 0.003 Å
c	5.7315 ± 0.0008 Å
α	90°
β	106.629 ± 0.004°
γ	90°
Cell volume	610.93 ± 0.14 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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