Crystallography Open Database

Information card for entry 1506797

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Structure parameters

Formula	C19 H14 N4 O
Calculated formula	C19 H14 N4 O
SMILES	n1cccc2c3nc4ccccc4nc3c3cccnc3c12.CO
Title of publication	DNA binding of an organic dppz-based intercalator.
Authors of publication	Phillips, Tim; Haq, Ihtshamul; Meijer, Anthony J. H. M.; Adams, Harry; Soutar, Ian; Swanson, Linda; Sykes, Matthew J.; Thomas, Jim A.
Journal of publication	Biochemistry
Year of publication	2004
Journal volume	43
Journal issue	43
Pages of publication	13657 - 13665
a	4.5905 ± 0.0012 Å
b	12.887 ± 0.004 Å
c	25.03 ± 0.007 Å
α	90°
β	95.149 ± 0.006°
γ	90°
Cell volume	1474.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2402
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506797.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506797.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506797.cif
51362	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506797 via cif-deposit CGI script.	1506797.cif