Crystallography Open Database

Information card for entry 2204594

2204593 << 2204594 >> 2204595

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204594.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Benzyl 3,5-bis(1H-benzotriazol-1-ylmethyl)phenyl ether
Formula	C27 H22 N6 O
Calculated formula	C27 H22 N6 O
SMILES	c1c(cc(cc1Cn1c2c(cccc2)nn1)OCc1ccccc1)Cn1c2c(cccc2)nn1
Title of publication	Benzyl 3,5-bis(1<i>H</i>-benzotriazol-1-ylmethyl)phenyl ether
Authors of publication	S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Dhanasekaran; P. Rajakumar
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o2165 - o2167
a	8.5494 ± 0.0009 Å
b	9.5609 ± 0.001 Å
c	27.627 ± 0.003 Å
α	90°
β	98.78 ± 0.002°
γ	90°
Cell volume	2231.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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