Crystallography Open Database

Information card for entry 2022009

2022008 << 2022009 >> 2022010

Preview

Coordinates	2022009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 N O
Calculated formula	C33 H23 N O
SMILES	Oc1c(c2cccc3cccc(N=C(c4ccccc4)c4ccccc4)c23)c2ccccc2cc1
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	11.1055 ± 0.0001 Å
b	11.6712 ± 0.0001 Å
c	18.0627 ± 0.0001 Å
α	90°
β	102.675 ± 0.0003°
γ	90°
Cell volume	2284.13 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0121
Residual factor for significantly intense reflections	0.0115
Weighted residual factors for significantly intense reflections	0.0286
Weighted residual factors for all reflections included in the refinement	0.0288
Goodness-of-fit parameter for all reflections included in the refinement	1.1353
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
250588 (current)	2020-04-10	cif/ Adding structures of 2022009 via cif-deposit CGI script.	2022009.cif